2-[(4-Fluorophenyl)thio]acetic acid

C₈H₇FO₂SCAS 332-51-4186.20 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Sulfide

Properties

Molecular formula: C₈H₇FO₂S
Molar mass: 186.20 g/mol
Exact mass: 186.0151 Da
Melting point: 70 °C
logP: 2.00Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 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

332-51-4

SMILES

O=C(O)CSc1ccc(F)cc1

InChIKey

HQEROVXUKINLPI-UHFFFAOYSA-N

InChI

InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

Weigh it out

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

Names and synonyms

10 names

Acetic acid, 2-[(4-fluorophenyl)thio]-
Acetic acid, [(p-fluorophenyl)thio]-
Acetic acid, [(4-fluorophenyl)thio]-
(p-Fluorophenylmercapto)acetic acid
[(4-Fluorophenyl)thio]acetic acid
(p-Fluorophenylthio)acetic acid
2-(4-Fluorophenylthio)acetic acid
[(4-Fluorophenyl)sulfanyl]acetic acid
2-[(4-Fluorophenyl)sulfanyl]acetic acid
2-(4-Fluorophenyl)sulfanylacetic acid

Work with 2-[(4-Fluorophenyl)thio]acetic 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

(Phenylthio)acetic acid103-04-867 % similar 2-[(4-Aminophenyl)thio]acetic acid104-18-764 % similar 2-((4-Chlorophenyl)sulfanyl)acetic acid3405-88-764 % similar 2-[(4-Methylphenyl)sulfanyl]acetic acid3996-29-064 % similar (4-Pyridylthio)acetic acid10351-19-661 % similar (4-Fluorophenylthio)propan-2-one2968-13-059 % similar (4-Fluorophenyl)acetic acid405-50-555 % similar 3-(4-Fluorophenyl)propionic acid459-31-453 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook