2,5-difluoro-4-methylbenzoic acid

• ChemBase ID: 68509
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: C(=O)(c1c(cc(c(c1)F)C)F)O
• Canonical SMILES: Fc1cc(C(=O)O)c(cc1C)F
• InChI: InChI=1S/C8H6F2O2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3H,1H3,(H,11,12)
• InChIKey: PWWMQUUDAAWEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-4-methylbenzoic acid
• IUPAC Traditional name: 2,5-difluoro-4-methylbenzoic acid
• Synonyms: 2,5-Difluoro-4-methylbenzoic acid

Database IDs

• CAS Number: 103877-80-1
• MDL Number: MFCD08063230
• PubChem SID: 162034240
• PubChem CID: 13657451

CALCULATED PROPERTIES

• Acid pKa: 3.207277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15919949
• LogD (pH = 7.4): -1.0145
• Log P: 2.429654
• Molar Refractivity: 38.7882 cm^3
• Polarizability: 13.98976 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.442

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%