Basic information
- CAS
27827-87-8- Standard SMILES
CC(=O)OC(C)(C#N)C(F)(F)F- InChIKey
SYJSGYHJKLGFQT-UHFFFAOYSA-N- Molecular formula
- C6H6F3NO2
- Average molar mass
- 181.11 g/mol
- Monoisotopic mass
- 181.03506292
Names & identifiers
- Preferred name
- 2-Cyano-1,1,1-trifluoropropan-2-yl acetate
- IUPAC
- (2-cyano-1,1,1-trifluoropropan-2-yl) acetate
- English name
- Acetic acid 1-cyano-2,2,2-trifluoro-1-methylethyl ester
- Molecular formula
- C6H6F3NO2
- Molecular weight
- 181.11
Names & synonyms
2-cyano-1,1,1-trifluoropropan-2-yl acetate27827-87-8DTXSID40950499RefChem:1062879DTXCID9013786574588-51-63,3,3-Trifluoro-2-methyllactonitrile acetate(2-cyano-1,1,1-trifluoropropan-2-yl) acetateAcetic acid 1-cyano-2,2,2-trifluoro-1-methylethyl ester1-CYANO-2,2,2-TRIFLUORO-1-METHYLETHYL ACETATEBRN 20859542-Methyl-3,3,3-trifluorolactonitrile acetate
Show more names
rac-2-cyano-1,1,1-trifluoroprop-2-yl acetate2-(Acetyloxy)-3,3,3-trifluoro-2-methylpropanenitrilePropanenitrile, 2-(acetyloxy)-3,3,3-trifluoro-2-methyl-
BRN 17798522-Acetoxy-2-methyl-3,3,3-trifluoropropionitrileLactonitrile, 2-methyl-3,3,3-trifluoro-, acetatePropionitrile, 2-hydroxy-2-methyl-3,3,3-trifluoro-, acetateACETIC ACID, 1-CYANO-2,2,2-TRIFLUORO-1-METHYLETHYL ESTER4-03-00-00796 (Beilstein Handbook Reference)SCHEMBL3959078SYJSGYHJKLGFQT-UHFFFAOYSA-N
Database identifiers
- CAS
27827-87-8、4588-51-6- PubChem CID
- 34036
- DTXSID
DTXSID40950499- Nikkaji
- J41.590A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Boiling point
- 143 · 143-144 °C
- Density
- 1.285 · 1.285±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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