Butyl 2,2,2-trifluoroacetate

C6H9F3O2CAS 367-64-6170.13 g/mol

Open in Covalent MOL file
OOFFF
Alkyl halideEster

Properties

Molecular formula
C6H9F3O2
Molar mass
170.13 g/mol
Exact mass
170.0555 Da
Density
1.016 g/mL (at 20 °C)
Boiling point
102.7–102.8 °C
logP
1.89Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Danger
Flammable (GHS02)Corrosive (GHS05)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number
367-64-6
SMILES
CCCCOC(=O)C(F)(F)F
InChIKey
CLDYDTBRUJPBGU-UHFFFAOYSA-N
InChI
InChI=1S/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names
  • Acetic acid, 2,2,2-trifluoro-, butyl ester
  • Acetic acid, trifluoro-, butyl ester
  • Butyl trifluoroacetate
  • Butyl perfluoroacetate
  • NSC 77658
  • n-Butyl trifluoroacetate
  • 1-Butyl trifluoroacetate

Work with Butyl 2,2,2-trifluoroacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Butyl 2,2,3,3,4,4,4-heptafluorobutanoate1559-07-560 % similar Ethyl trifluoroacetate383-63-159 % similar Dibutyl oxalate2050-60-452 % similar Dibutyl carbonate542-52-952 % similar Tributyl citrate77-94-151 % similar Butyl 2-fluoroacetate371-49-348 % similar Butyl acetate123-86-448 % similar Dibutyl succinate141-03-748 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 4,4,4-trifluorobutyrate371-26-6 2,2,2-Trifluoroethyl butanoate371-27-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook