2-(difluoromethyl)benzoic acid

• ChemBase ID: 61938
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: C(=O)(c1c(cccc1)C(F)F)O
• Canonical SMILES: OC(=O)c1ccccc1C(F)F
• InChI: InChI=1S/C8H6F2O2/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7H,(H,11,12)
• InChIKey: CCADJZMMYROPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)benzoic acid
• IUPAC Traditional name: 2-(difluoromethyl)benzoic acid
• Synonyms: 2-(Difluoromethyl)benzoic acid

Database IDs

• CAS Number: 799814-32-7
• MDL Number: MFCD16140191
• PubChem SID: 162027677
• PubChem CID: 11499292

CALCULATED PROPERTIES

• Acid pKa: 3.4144924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.053792607
• LogD (pH = 7.4): -1.3792901
• Log P: 2.0199168
• Molar Refractivity: 38.3982 cm^3
• Polarizability: 14.102294 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%