3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid

C₄H₅F₃O₃CAS 114715-77-4158.08 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Carboxylic acid

Properties

Molecular formula: C₄H₅F₃O₃
Molar mass: 158.08 g/mol
Exact mass: 158.0191 Da
Melting point: 88 °C
Boiling point: 189 °C
logP: 0.38Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Danger

H290 May be corrosive to metals16.7% of notifiers
H314 Causes severe skin burns and eye damage83.3% of notifiers
H315 Causes skin irritation16.7% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P332+P317, P337+P317, P362+P364, P363, P390, P405, P406, P501

Identifiers

CAS number

114715-77-4

SMILES

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

InChIKey

CTGJACFEVDCYMC-UHFFFAOYSA-N

InChI

InChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)

Weigh it out

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

Names and synonyms

9 names

Propanoic acid, 3,3,3-trifluoro-2-hydroxy-2-methyl-
3,3,3-Trifluoro-2-hydroxy-2-methylpropionic acid
2-Hydroxy-2-(trifluoromethyl)propanoic acid
2-Trifluoromethyl-2-hydroxypropionic acid
α-Methyl-3,3,3-trifluorolactic acid
2-Hydroxy-2-(trifluoromethyl)propionic acid
α-(Trifluoromethyl)lactic acid
2-(Trifluoromethyl)-2-hydroxypropanoic acid
2-Hydroxy-2-methyl-3,3,3-trifluoropropanoic acid

Work with 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid24435-45-8Defined stereoisomer (R)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic acid44864-47-3Defined stereoisomer 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid374-35-6

Similar compounds

2,2-Bis(trifluoromethyl)propionic acid45048-36-056 % similar 3,3,3-Trifluoro-2,2-dimethylpropanoic acid889940-13-056 % similar Perfluoropropionic acid422-64-054 % similar 3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propionic Acid662-22-652 % similar 2,2-Difluoropropanoic acid373-96-648 % similar 2-Fluoroisobutyric acid63812-15-748 % similar 1-(Trifluoromethyl)cyclopropanecarboxylic acid277756-46-445 % similar 2-Hydroxyisobutyric acid594-61-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Hydroxy-2-(trifluoromethyl)propenoic acid382-43-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook