Cas no 3974-99-0 (Acetic acid,2,2,2-trichloro-, 1-methylethyl ester)
3974-99-0 structure
Product Name:Acetic acid,2,2,2-trichloro-, 1-methylethyl ester
Acetic acid,2,2,2-trichloro-, 1-methylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Acetic acid,2,2,2-trichloro-, 1-methylethyl ester
- propan-2-yl 2,2,2-trichloroacetate
- TRICHLOROAETIC ACID ISOPROPYL ESTER
- 1-Methylethyl trichloroacetate
- Acetic acid, trichloro-, 1-methylethyl ester
- Acetic acid, trichloro-, isopropyl ester
- Isopropyl trichloroacetate
- Trichloroacetic acid, isopropyl ester
- Aceticacid, trichloro-, 1-methylethyl ester (9CI)
- Acetic acid, trichloro-, isopropylester (6CI,7CI,8CI)
- Isopropyltrichloroacetate
- NSC 50959
- NSC-50959
- Q27259236
- Caswell No. 513
- Acetic acid, 2,2,2-trichloro-, 1-methylethyl ester
- EPA Pesticide Chemical Code 076802
- DTXSID1042073
- trichloro-acetic acid isopropyl ester
- 3974-99-0
- SCHEMBL1707076
- UNII-495Q31K6FH
- EINECS 223-604-8
- 495Q31K6FH
- JYXIYFNAIFVCAN-UHFFFAOYSA-N
- NSC50959
- AI3-32469
- NS00030661
-
- Inchi： 1S/C5H7Cl3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
- InChI Key： JYXIYFNAIFVCAN-UHFFFAOYSA-N
- SMILES： ClC(C(=O)OC(C)C)(Cl)Cl
Computed Properties
- Exact Mass: 203.95131
- Monoisotopic Mass: 203.951
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 127
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 26.3A^2
- XLogP3: 2.8
Experimental Properties
- Density: 1.2911
- Boiling Point: 295.07°C (rough estimate)
- Flash Point: 63.1°C
- Refractive Index: 1.4428 (estimate)
- PSA: 26.3
- LogP: 2.30820
Acetic acid,2,2,2-trichloro-, 1-methylethyl ester Related Literature
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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