2,4-difluoro-3-methylbenzoic acid

• ChemBase ID: 68522
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: C(=O)(c1c(c(c(cc1)F)C)F)O
• Canonical SMILES: OC(=O)c1ccc(c(c1F)C)F
• InChI: InChI=1S/C8H6F2O2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: OCJDCFUHHBCTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-3-methylbenzoic acid
• IUPAC Traditional name: 2,4-difluoro-3-methylbenzoic acid
• Synonyms: 2,4-Difluoro-3-methylbenzoic acid

Database IDs

• CAS Number: 112857-68-8
• MDL Number: MFCD03265223
• PubChem SID: 162034253
• PubChem CID: 13986837

CALCULATED PROPERTIES

• Acid pKa: 3.4715767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41067085
• LogD (pH = 7.4): -0.9540267
• Log P: 2.429654
• Molar Refractivity: 38.7882 cm^3
• Polarizability: 13.989995 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%