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

• ChemBase ID: 279362
• Molecular Formular: C13H7Cl2FO2
• Molecular Mass: 285.0978832
• Monoisotopic Mass: 283.98071304
• SMILES: c1(c(C(=O)O)ccc(c1)F)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)C(=O)O
• InChI: InChI=1S/C13H7Cl2FO2/c14-11-4-1-7(5-12(11)15)10-6-8(16)2-3-9(10)13(17)18/h1-6H,(H,17,18)
• InChIKey: BHRKWBJOCFPXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid
• Synonyms: 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09042499
• PubChem SID: 164335272
• PubChem CID: 16768888

CALCULATED PROPERTIES

• Acid pKa: 3.830778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9563704
• LogD (pH = 7.4): 1.3808681
• Log P: 4.628845
• Molar Refractivity: 68.2764 cm^3
• Polarizability: 27.069836 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.529

Product Information

• Purity: 95%