4,4,4-Trifluoro-2-methylbutanoic acid

C₅H₇F₃O₂CAS 99783-23-0156.10 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₅H₇F₃O₂
Molar mass: 156.10 g/mol
Exact mass: 156.0398 Da
logP: 1.66Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H227 Combustible liquid20% of notifiers
H302 Harmful if swallowed20% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

99783-23-0

SMILES

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

InChIKey

OBUKEMPWKGDRJV-UHFFFAOYSA-N

InChI

InChI=1S/C5H7F3O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

1 names

2-Methyl-4,4,4-trifluorobutyric acid

Work with 4,4,4-Trifluoro-2-methylbutanoic acid

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Amino-4,4,4-trifluorobutanoic acid15959-93-055 % similar 2-Methylbutanoic acid116-53-052 % similar (+)-2-Methylbutanoic acid1730-91-252 % similar 2-Methylbutanoic acid600-07-752 % similar Beta-aminoisobutyric acid10569-72-950 % similar 3-Aminoisobutyric acid144-90-150 % similar 3-Mercaptoisobutyric acid26473-47-250 % similar Ethyl 2-methyl-4,4,4-trifluorobutyrate136564-76-649 % 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 Isopropyl trifluoroacetate400-38-4 3,3,3-Trifluoro-2,2-dimethylpropanoic acid889940-13-0

Elsewhere

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