Basic information
- CAS
3974-99-0- Standard SMILES
CC(C)OC(=O)C(Cl)(Cl)Cl- InChIKey
JYXIYFNAIFVCAN-UHFFFAOYSA-N- Molecular formula
- C5H7Cl3O2
- Average molar mass
- 205.46 g/mol
- Monoisotopic mass
- 203.951163
Names & identifiers
- Preferred name
- Isopropyl trichloroacetate
- IUPAC
- propan-2-yl 2,2,2-trichloroacetate
- English name
- isopropyl trichloroacetate
- Molecular formula
- C5H7Cl3O2
- Molecular weight
- 205.47
Names & synonyms
Isopropyl trichloroacetateCaswell No. 5131-Methylethyl trichloroacetateAcetic acid, trichloro-, 1-methylethyl esterTrichloroaetic acid isopropyl esterAcetic acid, trichloro-, isopropyl esterEINECS 223-604-8NSC 50959EPA Pesticide Chemical Code 076802UNII-495Q31K6FHAI3-32469495Q31K6FH
Show more names
isopropyl 2,2,2-trichloroacetatePropan-2-yl 2,2,2-trichloroacetatetrichloroacetic acid isopropyl ester
NSC-50959Acetic acid, 2,2,2-trichloro-, 1-methylethyl esterDTXSID1042073Trichloroacetic acid, isopropyl esterRefChem:149843DTXCID9022073Acetic acid, trichloro-, isopropyl ester (6CI,7CI,8CI)223-604-8
Database identifiers
- CAS
3974-99-0- PubChem CID
- 77598
- DTXSID
DTXSID1042073- UNII
- 495Q31K6FH
- EC Number
- 223-604-8
- Nikkaji
- J43.530I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Boiling point
- 295.07 °C · 295.07°C (rough estimate)
- Density
- 1.2911 · 1.2911
- refractive index
- 1.4428 · 1.4428 (estimate)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 495 Q31K6FH · 495Q31K6FH
- EPA Substance Registry System
- Isopropyl trichloroacetate (3974-99-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2,2,2-trichloro-, 1-methylethyl ester: INACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers8 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
南京奕明医药科技有限公司19850700912; 19850700912 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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