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

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Similar compounds

2,2′-Dithiodibenzoic acid119-80-263 % similar 2-(Methylthio)benzoic acid3724-10-557 % similar Phthalic acid88-99-353 % similar Ammonium phthalate523-24-053 % similar 2-[(Carboxymethyl)thio]benzoic acid135-13-751 % similar 2-(Difluoromethoxy)benzoic acid97914-59-549 % similar 2-Chlorobenzoic acid118-91-249 % similar 2-Fluorobenzoic acid445-29-449 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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