对氯苯乙酸乙酯reaxys(性质）

Copyright © 2012 Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys ® is a trademark owned and protected by Elsevier Properties SA and used under license. 1/7 2012-05-27 23:58:01 Query Query Results Date 1. Query O O Cl 1 substances 2012-05-27 23h:55m:21s (EST) Search as: As drawn 2. Query filtered by Hierarchy Entries 1 substances 2012-05-27 23h:56m:40s (EST) Copyright © 2012 Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys ® is a trademark owned and protected by Elsevier Properties SA and used under license. 2/7 2012-05-27 23:58:01 Reaxys ID 1211198 View in Reaxys 1/1 O O Cl CAS Registry Number: 14062-24-9 Chemical Name: (4-chloro-phenyl)-acetic acid ethyl ester; ethyl (4-chlorophenyl)acetate; ethyl p-chlorophenylacetate; 2-(4-chlor- ophenyl)acetic acid ethyl ester; ethyl 2-(4-chlorophenyl)acetate; 4-chlorophenylethyl acetate; ethyl 4-chlorophenylacetate Linear Structure Formula: ClC6H4CH2COOC2H5 Molecular Formula: C10H11ClO2 Molecular Weight: 198.649 Type of Substance: isocyclic InChi Key: UTWBWFXECVFDPZ-UHFFFAOYSA-N Note: Substance Label (8) Label References 5 Primofiore, Giampaolo; Settimo, Federico Da; Taliani, Sabrina; Salerno, Silvia; Novellino, Ettore; Greco, Giovanni; Cosimelli, Barbara; Besnard, Francois; Costa, Barbara; Montali, Marina; Martini, Claudia ; Journal of Medicinal Chemistry; vol. 48; nb. 8; (2005); p. 2936 - 2943, View in Reaxys 15c Weber, Valerie; Rubat, Catherine; Duroux, Eliane; Lartigue, Claire; Madesclaire, Michel; Coudert, Pas- cal; Bioorganic & Medicinal Chemistry; vol. 13; nb. 14; (2005); p. 4552 - 4564, View in Reaxys 23i Snyder, Lawrence B.; Meng, Zhaoxing; Mate, Robert; D'Andrea, Stanley V.; Marinier, Anne; Quesnelle, Claude A.; Gill, Patrice; DenBleyker, Kenneth L.; Fung-Tomc, Joan C.; Frosco, MaryBeth; Martel, Alain; et al. ; Bioorganic & Medicinal Chemistry Letters; vol. 14; nb. 18; (2004); p. 4735 - 4740, View in Reaxys 17 (R=Ph(4-Cl)) Davies, Stephen J.; Ayscough, Andrew P.; Beckett, R. Paul; Bragg, Ryan A.; Clements, John M.; Doel, Sheila; Grew, Christine; Launchbury, Steven B.; Perkins, Gemma M.; Pratt, Lisa M.; Smith, Helen K.; et al. ; Bioorganic & Medicinal Chemistry Letters; vol. 13; nb. 16; (2003); p. 2709 - 2714, View in Reaxys 1d Marzorati, Liliana; Silva, Marco Antonio da; Wladislaw, Blanka; Vitta, Claudio Di; Synthetic Communica- tions; vol. 33; nb. 20; (2003); p. 3491 - 3496, View in Reaxys 2h Liu, Xing-xin; Deng, Min-zhi; Chemical Communications (Cambridge, United Kingdom); nb. 6; (2002); p. 622 - 623, View in Reaxys 7b Katritzky, Alan R.; Zhang, Suoming; Fang, Yunfeng; Organic Letters; vol. 2; nb. 24; (2000); p. 3789 - 3792, View in Reaxys; Katritzky, Alan R.; Zhang, Suoming; Hussein, Abdel Haleem Mostafa; Fang, Yunfeng; Steel, Peter J.; Journal of Organic Chemistry; vol. 66; nb. 16; (2001); p. 5606 - 5612, View in Reaxys 1e Ahn, Kwang-Hyun; Kim, Younghun; Synthetic Communications; vol. 29; nb. 24; (1999); p. 4361 - 4366, View in Reaxys Patent-Specific Data (2) Prophetic Com- pound References prophetic product Patent; Kahl, Jeffrey D.; Hebert, Normand; US2003/171588; (2003); (A1) English, View in Reaxys Patent; G.D. Searle and Company; US6335336; (2002); (B1) English, View in Reaxys Related Structure (1) Related Structure References Bildung von 3- Oxo-2.4-bis-<4- chlor-phenyl>- buttersaeure-ae- thylester bei der Behandlung mit Isopropylmagne- siumbromid in Aether und ans- chliessenden Hy- drolyse. Ivanoff; Spassoff; Bulletin de la Societe Chimique de France; vol. <4> 49; (1931); p. 377, View in Reaxys Melting Point (7) 1 of 7 Melting Point [°C] 32 - 34 Location supporting information Rios-Lombardia, Nicolas; Busto, Eduardo; Gotor-Fernandez, Vicente; Gotor, Vicente; European Journal of Or- ganic Chemistry; nb. 3; (2010); p. 484 - 493, View in Reaxys 2 of 7 Melting Point [°C] 39 - 41 Copyright © 2012 Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys ® is a trademark owned and protected by Elsevier Properties SA and used under license. 3/7 2012-05-27 23:58:01 Location supporting information Haynes, Nancy-Ellen; Corbett, Wendy L.; Bizzarro, Fred T.; Guertin, Kevin R.; Hilliard, Darryl W.; Holland, George W.; Kester, Robert F.; Mahaney, Paige E.; Qi, Lida; Tengi, John; Sarabu, Ramakanth; Spence, Cheryl L.; Dvorozniak, Mark T.; Grippo, Joseph F.; Grimsby, Joseph; Railkar, Aruna; Matschinsky, Franz M. ; Journal of Medicinal Chemistry; vol. 53; nb. 9; (2010); p. 3618 - 3625, View in Reaxys 3 of 7 Melting Point [°C] 33 - 34 Chenevert, Robert; Desjardins, Michel; Canadian Journal of Chemistry; vol. 72; nb. 11; (1994); p. 2312 - 2317, View in Reaxys 4 of 7 Melting Point [°C] 31 - 32 Hooz et al.; Journal of Organic Chemistry; vol. 38; (1973); p. 2574, View in Reaxys 5 of 7 Melting Point [°C] 33 - 33.5 Norman; Ralph; Journal of the Chemical Society; (1963); p. 5431,5436, View in Reaxys 6 of 7 Melting Point [°C] 34 Kindler; Justus Liebigs Annalen der Chemie; vol. 452; (1927); p. 107; Archiv der Pharmazie (Weinheim, Germany); (1929); p. 544, View in Reaxys 7 of 7 Melting Point [°C] 32 v. Walther; Wetzlich; Journal fuer Praktische Chemie (Leipzig); vol. <2> 61; (1900); p. 197, View in Reaxys Boiling Point (10) Boiling Point [°C] Pressure [Torr] References 78 0.3 Chenevert, Robert; Desjardins, Michel; Canadian Journal of Chemistry; vol. 72; nb. 11; (1994); p. 2312 - 2317, View in Reaxys 100 - 102 2 Kiyooka, Syun-ichi; Ueda, Yoshinobu; Suzuki, Kojiro; Bulletin of the Chemical Society of Japan; vol. 53; nb. 6; (1980); p. 1656 - 1660, View in Reaxys 106 - 107 3.5 Hooz et al.; Journal of Organic Chemistry; vol. 38; (1973); p. 2574, View in Reaxys 128 - 131 10 Sokolova; Magidson; Chemistry of Heterocyclic Compounds (New York, NY, United States); vol. 4; (1968); p. 385; Khimiya Geterotsiklicheskikh Soedinenii; vol. 4; (1968); p. 519, View in Reaxys 110 - 111 4 Yukawa et al.; Bulletin of the Chemical Society of Japan; vol. 39; (1966); p. 2274,2276, View in Reaxys 130 13 Watkinson et al.; Journal of the Chemical Society; (1963); p. 5437,5444, View in Reaxys 134 - 135 15 Carissimi et al.; Farmaco, Edizione Scientifica; vol. 17; (1962); p. 390,395, 396, View in Reaxys; Patent; Maggioni; FRM1687; (1963); Chem.Abstr.; vol. 59; nb. 8764h; (1963), View in Reaxys 107 - 108 1.4 Leonard et al.; Journal of Medicinal Chemistry; vol. 6; (1963); p. 539,540, View in Reaxys 253 - 254 749 Curtius; Journal fuer Praktische Chemie (Leipzig); vol. <2> 89; (1914); p. 500,512; Journal fuer Praktische Chemie (Leipzig); vol. <2> 91; (1915); p. 7, View in Reaxys 260 v. Walther; Wetzlich; Journal fuer Praktische Chemie (Leipzig); vol. <2> 61; (1900); p. 197, View in Reaxys Crystal Property Description (6) Colour & Other Properties Location References yellow Feng, Yi-Si; Wu, Wei; Xu, Zhong-Qiu; Li, Yan; Xu, Hua-Jian; Li, Ming; Tetrahedron; vol. 68; nb. 9; (2012); p. 2113 - 2120, View in Reaxys colourless Zimmermann, Bettina; Dzik, Wojciech I.; Goossen, Lukas J.; Himmler, Thomas; Jour- nal of Organic Chemistry; vol. 76; nb. 19; (2011); p. 8107 - 8112, View in Reaxys white supporting infor- mation Rios-Lombardia, Nicolas; Busto, Eduardo; Gotor-Fernandez, Vicente; Gotor, Vice- nte; European Journal of Organic Chemistry; nb. 3; (2010); p. 484 - 493, View in Reaxys yellow supporting infor- mation Haynes, Nancy-Ellen; Corbett, Wendy L.; Bizzarro, Fred T.; Guertin, Kevin R.; Hilliard, Darryl W.; Holland, George W.; Kester, Robert F.; Mahaney, Paige E.; Qi, Lida; Tengi, John; Sarabu, Ramakanth; Spence, Cheryl L.; Dvorozniak, Mark T.; Grippo, Joseph F.; Grimsby, Joseph; Railkar, Aruna; Matschinsky, Franz M. ; Journal of Medicinal Chemistry; vol. 53; nb. 9; (2010); p. 3618 - 3625, View in Reaxys Copyright © 2012 Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys ® is a trademark owned and protected by Elsevier Properties SA and used under license. 4/7 2012-05-27 23:58:01 light-yellow Patent; ARRAY BIOPHARMA INC.; WO2005/51304; (2005); (A2) English, View in Reaxys Nadeln v. Walther; Wetzlich; Journal fuer Praktische Chemie (Leipzig); vol. <2> 61; (1900); p. 197, View in Reaxys NMR Spectroscopy (21) 1 of 21 Description Chemical shifts; Spectrum Nucleus 1H Solvents chloroform-d1 Temperature [°C] 19.84 Frequency [MHz] 300 Location supporting information Feng, Yi-Si; Wu, Wei; Xu, Zhong-Qiu; Li, Yan; Xu, Hua-Jian; Li, Ming; Tetrahedron; vol. 68; nb. 9; (2012); p. 2113 - 2120, View in Reaxys 2 of 21 Description Chemical shifts; Spectrum Nucleus 13C Solvents chloroform-d1 Temperature [°C] 19.84 Frequency [MHz] 75 Location supporting information Feng, Yi-Si; Wu, Wei; Xu, Zhong-Qiu; Li, Yan; Xu, Hua-Jian; Li, Ming; Tetrahedron; vol. 68; nb. 9; (2012); p. 2113 - 2120, View in Reaxys 3 of 21 Description Chemical shifts; Spectrum Nucleus 1H Solvents chloroform-d1 Frequency [MHz] 600 Location supporting information Zimmermann, Bettina; Dzik, Wojciech I.; Goossen, Lukas J.; Himmler, Thomas; Journal of Organic Chemistry; vol. 76; nb. 19; (2011); p. 8107 - 8112, View in Reaxys 4 of 21 Description Chemical shifts Nucleus 13C Solvents chloroform-d1 Frequency [MHz] 151 Zimmermann, Bettina; Dzik, Wojciech I.; Goossen, Lukas J.; Himmler, Thomas; Journal of Organic Chemistry; vol. 76; nb. 19; (2011); p. 8107 - 8112, View in Reaxys 5 of 21 Description Chemical shifts; Spectrum Nucleus 1H Solvents chloroform-d1 Frequency [MHz] 300.13 Location supporting information Rios-Lombardia, Nicolas; Busto, Eduardo; Gotor-Fernandez, Vicente; Gotor, Vicente; European Journal of Or- ganic Chemistry; nb. 3; (2010); p. 484 - 493, View in Reaxys 6 of 21 Description Chemical shifts; Spectrum Nucleus 13C Solvents chloroform-d1 Frequency [MHz] 75.5 Copyright © 2012 Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys ® is a trademark owned and protected by Elsevier Properties SA and used under license. 5/7 2012-05-27 23:58:01 Location supporting information Rios-Lombardia, Nicolas; Busto, Eduardo; Gotor-Fernandez, Vicente; Gotor, Vicente; European Journal of Or- ganic Chemistry; nb. 3; (2010); p. 484 - 493, View in Reaxys 7 of 21 Description DEPT (Distorsionless Enhancement by Polarisation Transfer); Spectrum Nucleus 13C Location supporting information Rios-Lombardia, Nicolas; Busto, Eduardo; Gotor-Fernandez, Vicente; Gotor, Vicente; European Journal of Or- ganic Chemistry; nb. 3; (2010); p. 484 - 493, View in Reaxys 8 of 21 Description Chemical shifts Nucleus 1H Solvents chloroform-d1 Frequency [MHz] 400 Location supporting information Haynes, Nancy-Ellen; Corbett, Wendy L.; Bizzarro, Fred T.; Guertin, Kevin R.; Hilliard, Darryl W.; Holland, George W.; Kester, Robert F.; Mahaney, Paige E.; Qi, Lida; Tengi, John; Sarabu, Ramakanth; Spence, Cheryl L.; Dvorozniak, Mark T.; Grippo, Joseph F.; Grimsby, Joseph; Railkar, Aruna; Matschinsky, Franz M. ; Journal of Medicinal Chemistry; vol. 53; nb. 9; (2010); p. 3618 - 3625, View in Reaxys 9 of 21 Description Chemical shifts Nucleus 1H Solvents chloroform-d1 Frequency [MHz] 400 Peng, Zhi-Yong; Wang, Jian-Ping; Xie, Xiao-Min; Zhang, Zhaoguo; Cheng, Jiang; Tetrahedron; vol. 66; nb. 42; (2010); p. 8238 - 8241, View in Reaxys 10 of 21 Description Chemical shifts Nucleus 13C Solvents chloroform-d1 Frequency [MHz] 100 Peng, Zhi-Yong; Wang, Jian-Ping; Xie, Xiao-Min; Zhang, Zhaoguo; Cheng, Jiang; Tetrahedron; vol. 66; nb. 42; (2010); p. 8238 - 8241, View in Reaxys 11 of 21 Nucleus 1H Solvents chloroform-d1 Frequency [MHz] 400 Original Text 1H NMR (CDC13, 400 MHz) 5 7.29 (d, J= 8. 4 Hz, 2H), 7.22 (d, J= 8. 4 Hz, 2H), 4.15 (q, J= 7.2 Hz, 2H), 3.58 (s, 2H), 1.25 (t, J= 7.2 Hz, 3H). Comment Signals given Patent; ARRAY BIOPHARMA INC.; WO2005/51304; (2005); (A2) English, View in Reaxys 12 of 21 Description Chemical shifts Nucleus 1H Solvents CDCl3 Frequency [MHz] 300 Katritzky, Alan R.; Zhang, Suoming; Hussein, Abdel Haleem Mostafa; Fang, Yunfeng; Steel, Peter J.; Journal of Organic Chemistry; vol. 66; nb. 16; (2001); p. 5606 - 5612, View in Reaxys 13 of 21 Nucleus 1H Coupling Nuclei 1H Solvents CDCl3 Frequency [MHz] 300 Copyright © 2012 Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys ® is a trademark owned and protected by Elsevier Properties SA and used under license. 6/7 2012-05-27 23:58:01 Katritzky, Alan R.; Zhang, Suoming; Hussein, Abdel Haleem Mostafa; Fang, Yunfeng; Steel, Peter J.; Journal of Organic Chemistry; vol. 66; nb. 16; (2001); p. 5606 - 5612, View in Reaxys 14 of 21 Description Chemical shifts Nucleus 13C Solvents CDCl3 Frequency [MHz] 75 Katritzky, Alan R.; Zhang, Suoming; Hussein, Abdel Haleem Mostafa; Fang, Yunfeng; Steel, Peter J.; Journal of Organic Chemistry; vol. 66; nb. 16; (2001); p. 5606 - 5612, View in Reaxys 15 of 21 Description Chemical shifts Nucleus 13C Solvents CDCl3 Chenevert, Robert; Desjardins, Michel; Canadian Journal of Chemistry; vol. 72; nb. 11; (1994); p. 2312 - 2317, View in Reaxys 16 of 21 Description Chemical shifts Nucleus 1H Solvents CDCl3 Luca, Carlo de; Inesi, Achille; Rampazzo, Liliana; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1987); p. 847 - 852, View in Reaxys; Wall, G. Michael; Baker, John K.; Journal of Medicinal Chemistry; vol. 32; nb. 6; (1989); p. 1340 - 1348, View in Reaxys; Chenevert, Robert; Desjardins, Mi- chel; Canadian Journal of Chemistry; vol. 72; nb. 11; (1994); p. 2312 - 2317, View in Reaxys 17 of 21 Description Spin-spin coupling constants Solvents CDCl3 Comment 1H-1H Chenevert, Robert; Desjardins, Michel; Canadian Journal of Chemistry; vol. 72; nb. 11; (1994); p. 2312 - 2317, View in Reaxys 18 of 21 Description Chemical shifts Nucleus 1H Solvents neat (no solvent) Luca, Carlo de; Inesi, Achille; Rampazzo, Liliana; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1987); p. 847 - 852, View in Reaxys 19 of 21 Description Spin-spin coupling constants Solvents neat (no solvent) Comment 1H-1H. Luca, Carlo de; Inesi, Achille; Rampazzo, Liliana; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1987); p. 847 - 852, View in Reaxys 20 of 21 Description Chemical shifts Nucleus 13C Solvents dimethylsulfoxide-d6 Temperature [°C] 35 - 45 Kiyooka, Syun-ichi; Suzuki, Kojiro; Bulletin of the Chemical Society of Japan; vol. 54; nb. 2; (1981); p. 623 - 624, View in Reaxys 21 of 21 Description Chemical shifts Nucleus 1H Solvents dimethylsulfoxide-d6 Kiyooka, Syun-ichi; Ueda, Yoshinobu; Suzuki, Kojiro; Bulletin of the Chemical Society of Japan; vol. 53; nb. 6; (1980); p. 1656 - 1660, View in Reaxys IR Spectroscopy (5) Copyright © 2012 Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys ® is a trademark owned and protected by Elsevier Properties SA and used under license. 7/7 2012-05-27 23:58:01 1 of 5 Description Bands Solvent sodium chloride Zimmermann, Bettina; Dzik, Wojciech I.; Goossen, Lukas J.; Himmler, Thomas; Journal of Organic Chemistry; vol. 76; nb. 19; (2011); p. 8107 - 8112, View in Reaxys 2 of 5 Description Bands Solvent potassium bromide Location supporting information Rios-Lombardia, Nicolas; Busto, Eduardo; Gotor-Fernandez, Vicente; Gotor, Vicente; European Journal of Or- ganic Chemistry; nb. 3; (2010); p. 484 - 493, View in Reaxys 3 of 5 Description Bands Solvent KBr Comment 2990 - 800 cm**(-1) Chenevert, Robert; Desjardins, Michel; Canadian Journal of Chemistry; vol. 72; nb. 11; (1994); p. 2312 - 2317, View in Reaxys 4 of 5 Description Bands Solvent dimethylsulfoxide Comment 1725 cm**(-1) Kiyooka, Syun-ichi; Ueda, Yoshinobu; Suzuki, Kojiro; Bulletin of the Chemical Society of Japan; vol. 53; nb. 6; (1980); p. 1656 - 1660, View in Reaxys 5 of 5 Description IR Ogura,K. et al.; Bulletin of the Chemical Society of Japan; vol. 52; (1979); p. 2013 - 2022, View in Reaxys Mass Spectrometry (6) Description Location References Spectrum Zimmermann, Bettina; Dzik, Wojciech I.; Goossen, Lukas J.; Himmler, Thomas; Jour- nal of Organic Chemistry; vol. 76; nb. 19; (2011); p. 8107 - 8112, View in Reaxys; Feng, Yi-Si; Wu, Wei; Xu, Zhong-Qiu; Li, Yan; Xu, Hua-Jian; Li, Ming; Tetrahedron; vol. 68; nb. 9; (2012); p. 2113 - 2120, View in Reaxys EI (Electron im- pact); Spectrum supporting infor- mation Rios-Lombardia, Nicolas; Busto, Eduardo; Gotor-Fernandez, Vicente; Gotor, Vice- nte; European Journal of Organic Chemistry; nb. 3; (2010); p. 484 - 493, View in Reaxys HRMS (High reso- lution mass spec- trometry); ESI (Electrospray ioni- sation); Spectrum supporting infor- mation Rios-Lombardia, Nicolas; Busto, Eduardo; Gotor-Fernandez, Vicente; Gotor, Vice- nte; European Journal of Organic Chemistry; nb. 3; (2010); p. 484 - 493, View in Reaxys EI (Electron im- pact); HRMS (High resolution mass spectrome- try); Spectrum supporting infor- mation Haynes, Nancy-Ellen; Corbett, Wendy L.; Bizzarro, Fred T.; Guertin, Kevin R.; Hilliard, Darryl W.; Holland, George W.; Kester, Robert F.; Mahaney, Paige E.; Qi, Lida; Tengi, John; Sarabu, Ramakanth; Spence, Cheryl L.; Dvorozniak, Mark T.; Grippo, Joseph F.; Grimsby, Joseph; Railkar, Aruna; Matschinsky, Franz M. ; Journal of Medicinal Chemistry; vol. 53; nb. 9; (2010); p. 3618 - 3625, View in Reaxys spectrum Chenevert, Robert; Desjardins, Michel; Canadian Journal of Chemistry; vol. 72; nb. 11; (1994); p. 2312 - 2317, View in Reaxys electron impact (EI); spectrum Wall, G. Michael; Baker, John K.; Journal of Medicinal Chemistry; vol. 32; nb. 6; (1989); p. 1340 - 1348, View in Reaxys