Cas no 20101-80-8 (Butanoic acid,4,4,4-trichloro-, ethyl ester)
20101-80-8 structure
Product Name:Butanoic acid,4,4,4-trichloro-, ethyl ester
CAS No:20101-80-8
MF:C6H9Cl3O2
MW:219.49345946312
CID:287607
PubChem ID:326846
Update Time:2025-04-19
Butanoic acid,4,4,4-trichloro-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,4,4,4-trichloro-, ethyl ester
- ethyl 4,4,4-trichlorobutanoate
- Ethyl 4,4,4-trichlorobutyrate
- NSC 299167
- SCHEMBL9157515
- 20101-80-8
- NSC-299167
- NSC299167
- DTXSID70316069
- 4,4,4-Trichloro-butyric acid ethyl ester
- Butanoic acid, 4,4,4-trichloro-, ethyl ester
-
- Inchi： 1S/C6H9Cl3O2/c1-2-11-5(10)3-4-6(7,8)9/h2-4H2,1H3
- InChI Key： JFIRSSNNKZUDHZ-UHFFFAOYSA-N
- SMILES： ClC(CCC(=O)OCC)(Cl)Cl
Computed Properties
- Exact Mass: 217.96697
- Monoisotopic Mass: 217.966813g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 4
- Complexity: 130
- 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
- XLogP3: 2.6
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 1.328±0.06 g/cm3 (20 oC 760 Torr),
- Boiling Point: 74 oC (0.13 Torr)
- Flash Point: 89.6±24.9 oC,
- Refractive Index: 1.4660 (589.3 nm 20 oC)
- Solubility: Slightly soluble (1 g/l) (25 o C),
- PSA: 26.3
Butanoic acid,4,4,4-trichloro-, ethyl ester Related Literature
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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