Basic information
- CAS
64047-48-9- Standard SMILES
CC(C)C(Br)C(=O)OCC(Cl)(Cl)Cl- InChIKey
QLWAWPABINQVLJ-UHFFFAOYSA-N- Molecular formula
- C7H10BrCl3O2
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 309.89298
Names & identifiers
- Preferred name
- 2,2,2-Trichloroethyl 2-bromo-3-methylbutanoate
- IUPAC
- 2,2,2-trichloroethyl 2-bromo-3-methylbutanoate
- English name
- 2,2,2-trichloroethyl 2-bromo-3-methyl-butanoate
- Molecular formula
- C7H10BrCl3O2
- Molecular weight
- 312.42
Names & synonyms
64047-48-92,2,2-trichloroethyl 2-bromo-3-methylbutanoateDTXSID10982227RefChem:1058943DTXCID601409491Trichloroethyl 2-bromoisovalerate2-Bromoisovaleric acid, ester with trichloroethanolISOVALERIC ACID, 2-BROMO-, 2,2,2-TRICHLOROETHYL ESTERDB-3129432,2,2-TRICHLOROETHYL 2-BROMO-3-METHYL-BUTANOATE2-Bromoisovaleric acid 2,2,2-trichloroethyl esterButanoic acid, 2-bromo-3-methyl-, 2,2,2-trichloroethyl ester
Database identifiers
- CAS
64047-48-9- PubChem CID
- 46701
- DTXSID
DTXSID10982227- Nikkaji
- J94.652D
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Boiling point
- 334.518 · 334.518±37.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.596 · 1.596±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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