4-[(difluoromethyl)sulfanyl]benzoic acid

• ChemBase ID: 253239
• Molecular Formular: C8H6F2O2S
• Molecular Mass: 204.1938464
• Monoisotopic Mass: 204.00565687
• SMILES: C(=O)(c1ccc(SC(F)F)cc1)O
• Canonical SMILES: FC(Sc1ccc(cc1)C(=O)O)F
• InChI: InChI=1S/C8H6F2O2S/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
• InChIKey: ZZJSQHYCIPFNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(difluoromethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(difluoromethyl)sulfanyl]benzoic acid
• Synonyms: 4-[(difluoromethyl)thio]benzoic acid

Database IDs

• CAS Number: 4837-26-7
• MDL Number: MFCD09040401
• PubChem SID: 164309149
• PubChem CID: 13488464

CALCULATED PROPERTIES

• Acid pKa: 3.9746099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7847265
• LogD (pH = 7.4): 0.14514813
• Log P: 3.3185997
• Molar Refractivity: 46.2509 cm^3
• Polarizability: 17.153698 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.954

Product Information

• Purity: 95%