Methyl trifluoroacetate

C₃H₃F₃O₂CAS 431-47-0128.05 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₃H₃F₃O₂
Molar mass: 128.05 g/mol
Exact mass: 128.0085 Da
Boiling point: 43.25 °C
logP: 0.72Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vapor98% of notifiers
H314 Causes severe skin burns and eye damage56.9% of notifiers
H317 May cause an allergic skin reaction37.3% of notifiers
H318 Causes serious eye damage38.2% of notifiers
H411 Toxic to aquatic life with long lasting effects37.3% of notifiers

Aggregated from 102 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P370+P378, P391, P403+P235, P405, P501

Identifiers

CAS number

431-47-0

SMILES

COC(=O)C(F)(F)F

InChIKey

VMVNZNXAVJHNDJ-UHFFFAOYSA-N

InChI

InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3

Weigh it out

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

Names and synonyms

4 names

Acetic acid, 2,2,2-trifluoro-, methyl ester
Acetic acid, trifluoro-, methyl ester
Methyl perfluoroacetate
Methyl 2,2,2-trifluoroacetate

Work with Methyl 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

Dimethyl tetrafluorosuccinate356-36-564 % similar Dimethyl difluoromalonate379-95-364 % similar Methyl 2-fluoroisobutyrate338-76-158 % similar Trifluoroacetic anhydride407-25-057 % similar Dimethyl hexafluoroglutarate1513-62-856 % similar Methyl 2-chloro-2,2-difluoroacetate1514-87-056 % similar Dimethyl perfluorohexanedioate3107-98-056 % similar Methyl 2,2,3,3,3-pentafluoropropanoate378-75-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,3,3-Trifluoropropionic acid2516-99-6 2,2,2-Trifluoroethyl formate32042-38-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook