Isopropyl trifluoroacetate

C₅H₇F₃O₂CAS 400-38-4156.10 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₅H₇F₃O₂
Molar mass: 156.10 g/mol
Exact mass: 156.0398 Da
Density: 1.077 g/mL (at 25 °C)
Boiling point: 73.5 °C
logP: 1.50Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H314 Causes severe skin burns and eye damage98% of notifiers
H335 May cause respiratory irritation87.8% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

400-38-4

SMILES

CC(C)OC(=O)C(F)(F)F

InChIKey

ASAXRKSDVDALDT-UHFFFAOYSA-N

InChI

InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3

Weigh it out

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

Names and synonyms

4 names

Acetic acid, 2,2,2-trifluoro-, 1-methylethyl ester
Acetic acid, trifluoro-, isopropyl ester
Acetic acid, trifluoro-, 1-methylethyl ester
Trifluoroacetic acid isopropyl ester

Work with Isopropyl 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

1-Methylethyl 2-bromo-2-methylpropanoate51368-55-952 % similar Isopropyl 4,4,4-trifluoroacetoacetate175230-50-950 % similar Trifluoroacetic anhydride407-25-050 % similar Methyl trifluoroacetate431-47-050 % similar Isopropyl acetate108-21-446 % similar Diisopropyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate115118-68-845 % similar Ethyl trifluoroacetate383-63-145 % similar Trimethyl(trifluoroacetato)silane400-53-345 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4,4-Trifluoro-3-methylbutanoic acid348-75-4 Ethyl 3,3,3-trifluoropropionate352-23-8 3,3,3-Trifluoro-2,2-dimethylpropanoic acid889940-13-0 4,4,4-Trifluoro-2-methylbutanoic acid99783-23-0

Elsewhere

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