4-(3,4-dichlorophenyl)-2-fluorobenzoic acid

• ChemBase ID: 258116
• Molecular Formular: C13H7Cl2FO2
• Molecular Mass: 285.0978832
• Monoisotopic Mass: 283.98071304
• SMILES: c1(c(cc(c2cc(c(cc2)Cl)Cl)cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H7Cl2FO2/c14-10-4-2-7(5-11(10)15)8-1-3-9(13(17)18)12(16)6-8/h1-6H,(H,17,18)
• InChIKey: IUFAIVVWQHHJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)-2-fluorobenzoic acid
• Synonyms: 3',4'-dichloro-3-fluoro-1,1'-biphenyl-4-carboxylic acid

Database IDs

• MDL Number: MFCD09042237
• PubChem SID: 164314026
• PubChem CID: 16768598

CALCULATED PROPERTIES

• Acid pKa: 3.3103406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.455808
• LogD (pH = 7.4): 1.2049552
• Log P: 4.628845
• Molar Refractivity: 68.2764 cm^3
• Polarizability: 27.066675 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.962

Product Information

• Purity: 95%