3,3,3-Trifluorolactic acid

C₃H₃F₃O₃CAS 684-07-1144.05 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Carboxylic acid

Properties

Molecular formula: C₃H₃F₃O₃
Molar mass: 144.05 g/mol
Exact mass: 144.0034 Da
logP: -0.01Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage14.9% of notifiers
H315 Causes skin irritation85.1% of notifiers
H319 Causes serious eye irritation85.1% of notifiers
H335 May cause respiratory irritation89.4% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

684-07-1

SMILES

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

InChIKey

BVKGUTLIPHZYCX-UHFFFAOYSA-N

InChI

InChI=1S/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 6.16 (q, J(H,F) = 9.0 Hz, 1H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.0 (q, J(C,F) = 3.0 Hz), 125.5 (q, J(C,F) = 272.0 Hz), 81.3 (q, J(C,F) = 29.0 Hz).

[M + H]+

[M + H]+ Calcd for C3H4F3O3 145.0107

[M + Na]+

[M + Na]+ Calcd for C3H3F3NaO3 166.9926

[M − H]−

[M − H]− Calcd for C3H2F3O3 142.9962

Elemental analysis

Anal. Calcd for C3H3F3O3: C, 25.01; H, 2.10.

Weigh it out

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

Names and synonyms

1 name

3,3,3-Trifluoro-2-hydroxypropanoic acid

Work with 3,3,3-Trifluorolactic 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

2H-Hexafluoro(2-methylpropanoic acid)564-10-358 % similar 3,3,3-Trifluoroalanine17463-43-352 % similar 4,4,4,4′,4′,4′-Hexafluorovaline16063-80-248 % similar 3-Hydroxy-2-(trifluoromethyl)propenoic acid382-43-448 % similar 4-(Trifluoromethyl)cyclohexanecarboxylic acid133261-33-347 % similar 4-(Trifluoromethyl)cyclohexanecarboxylic acid95233-30-047 % similar DL-Tartaric acid133-37-942 % similar D-Tartaric acid147-71-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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