2-[(difluoromethyl)sulfanyl]benzoic acid

• ChemBase ID: 93137
• Molecular Formular: C8H6F2O2S
• Molecular Mass: 204.1938464
• Monoisotopic Mass: 204.00565687
• SMILES: OC(=O)c1c(cccc1)SC(F)F
• Canonical SMILES: FC(Sc1ccccc1C(=O)O)F
• InChI: InChI=1S/C8H6F2O2S/c9-8(10)13-6-4-2-1-3-5(6)7(11)12/h1-4,8H,(H,11,12)
• InChIKey: JJFFRJTXRATUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(difluoromethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(difluoromethyl)sulfanyl]benzoic acid
• Synonyms: 2-(Difluoromethylthio)benzoic acid; 2-[(difluoromethyl)thio]benzoic acid

Database IDs

• CAS Number: 79676-56-5
• MDL Number: MFCD01631518
• PubChem SID: 162079822
• PubChem CID: 1988725

CALCULATED PROPERTIES

• Acid pKa: 3.2511702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0895103
• LogD (pH = 7.4): -0.11739441
• Log P: 3.3185997
• Molar Refractivity: 46.2509 cm^3
• Polarizability: 17.158573 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C; 150-152°C
• Hydrophobicity(logP): 2.254

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 95%