4-(4-chlorophenyl)-2-fluorobenzoic acid

• ChemBase ID: 271277
• Molecular Formular: C13H8ClFO2
• Molecular Mass: 250.6528232
• Monoisotopic Mass: 250.0196854
• SMILES: c1(c(cc(c2ccc(cc2)Cl)cc1)F)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C13H8ClFO2/c14-10-4-1-8(2-5-10)9-3-6-11(13(16)17)12(15)7-9/h1-7H,(H,16,17)
• InChIKey: UGRHWVWTCWQIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-fluorobenzoic acid
• Synonyms: 4-(4-chlorophenyl)-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD12859178
• PubChem SID: 164327187
• PubChem CID: 22046615

CALCULATED PROPERTIES

• Acid pKa: 3.3158777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.857024
• LogD (pH = 7.4): 0.6021114
• Log P: 4.024801
• Molar Refractivity: 63.4716 cm^3
• Polarizability: 25.12262 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 4.374

Product Information

• Purity: 95%