3-(Trifluoromethylthio)benzoic acid

C₈H₅F₃O₂SCAS 946-65-6222.18 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Sulfide

Properties

Molecular formula: C₈H₅F₃O₂S
Molar mass: 222.18 g/mol
Exact mass: 221.9962 Da
logP: 3.00Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

946-65-6

SMILES

C1=CC(=CC(=C1)SC(F)(F)F)C(=O)O

InChIKey

IVGAPIVNQABETQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)

Weigh it out

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

Work with 3-(Trifluoromethylthio)benzoic 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

3,3'-Disulfanediyldibenzoic acid1227-49-265 % similar 3-(Methylthio)benzoic acid825-99-059 % similar Isophthalic acid121-91-556 % similar 3-(Trifluoromethyl)benzoic acid454-92-255 % similar 3-(Trifluoromethoxy)benzoic acid1014-81-955 % similar 3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid70126-48-653 % similar 3-Fluorobenzoic acid455-38-953 % similar 3-(Trifluoromethylthio)phenol3823-40-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Thenoyltrifluoroacetone326-91-0 4-[(Trifluoromethyl)thio]benzoic acid330-17-6

Elsewhere

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