2-fluoro-4-(4-methylphenyl)benzoic acid

• ChemBase ID: 271238
• Molecular Formular: C14H11FO2
• Molecular Mass: 230.2343432
• Monoisotopic Mass: 230.07430781
• SMILES: c1(c(cc(c2ccc(cc2)C)cc1)F)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C14H11FO2/c1-9-2-4-10(5-3-9)11-6-7-12(14(16)17)13(15)8-11/h2-8H,1H3,(H,16,17)
• InChIKey: XYNYMRQCAUBBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(4-methylphenyl)benzoic acid
• IUPAC Traditional name: 2-fluoro-4-(4-methylphenyl)benzoic acid
• Synonyms: 2-fluoro-4-(4-methylphenyl)benzoic acid

Database IDs

• MDL Number: MFCD12859182
• PubChem SID: 164327148
• PubChem CID: 50987721

CALCULATED PROPERTIES

• Acid pKa: 3.3208923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7711669
• LogD (pH = 7.4): 0.512586
• Log P: 3.9341774
• Molar Refractivity: 63.708 cm^3
• Polarizability: 25.007519 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 4.153

Product Information

• Purity: 95%