3-(difluoromethyl)benzoic acid

• ChemBase ID: 97826
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: OC(=O)c1cc(ccc1)C(F)F
• Canonical SMILES: FC(c1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C8H6F2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7H,(H,11,12)
• InChIKey: LIACRDFNWIGRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)benzoic acid
• IUPAC Traditional name: 3-(difluoromethyl)benzoic acid
• Synonyms: 3-Carboxy-alpha,alpha-difluorotoluene; 3-Carboxybenzal fluoride; 3-(Difluoromethyl)benzoic acid

Database IDs

• CAS Number: 55805-20-4
• MDL Number: MFCD17480442
• PubChem SID: 162084365
• PubChem CID: 14461296

CALCULATED PROPERTIES

• Acid pKa: 3.9800506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49127263
• LogD (pH = 7.4): -1.1504838
• Log P: 2.0199168
• Molar Refractivity: 38.3982 cm^3
• Polarizability: 14.101569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.08

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 95%

DETAILS

Apollo Scientific Ltd - PC49197

Packaged in Nalgene bottles