3-Hydroxy-2H,2H-perfluoro-3-methylbutanoic acid

C₅H₄F₆O₃CAS 1547-36-0226.07 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Carboxylic acid

Properties

Molecular formula: C₅H₄F₆O₃
Molar mass: 226.07 g/mol
Exact mass: 226.0065 Da
Melting point: 89–89.5 °C
logP: 1.32Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers

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

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number

1547-36-0

SMILES

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

InChIKey

NOHJBOWARMTILE-UHFFFAOYSA-N

InChI

InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)

Weigh it out

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

Names and synonyms

5 names

4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
Butanoic acid, 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)-
Butyric acid, 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)-
4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butyric acid
3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

Work with 3-Hydroxy-2H,2H-perfluoro-3-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

3-Hydroxy-3-methyl-4,4,4-trifluorobutyric acid338-03-457 % similar 3,3,3-Trifluoropropionic acid2516-99-656 % similar 2,2-Difluorobutanedioic acid665-31-647 % similar 1,1-Cyclopentanediacetic acid16713-66-946 % similar 1,1-Cyclohexanediacetic acid4355-11-745 % similar 3-Hydroxy-3-methylglutaric acid503-49-145 % similar 3-Hydroxyisovaleric acid625-08-145 % similar Citric acid77-92-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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