2-(Difluoromethylthio)benzoic acid

C₈H₆F₂O₂SCAS 79676-56-5204.19 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Sulfide

Properties

Molecular formula: C₈H₆F₂O₂S
Molar mass: 204.19 g/mol
Exact mass: 204.0057 Da
logP: 2.70Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

79676-56-5

SMILES

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

InChIKey

JJFFRJTXRATUEE-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F2O2S/c9-8(10)13-6-4-2-1-3-5(6)7(11)12/h1-4,8H,(H,11,12)

Weigh it out

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

Names and synonyms

1 names

2-[(Difluoromethyl)sulfanyl]benzoic acid

Work with 2-(Difluoromethylthio)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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook