4-(3,5-dichlorophenyl)benzoic acid

• ChemBase ID: 180354
• Molecular Formular: C13H8Cl2O2
• Molecular Mass: 267.10742
• Monoisotopic Mass: 265.99013486
• SMILES: c1(ccc(cc1)C(=O)O)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H8Cl2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
• InChIKey: IFTKERBYCONAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dichlorophenyl)benzoic acid
• IUPAC Traditional name: 4-(3,5-dichlorophenyl)benzoic acid
• Synonyms: 3',5'-Dichloro-biphenyl-4-carboxylic Acid

Database IDs

• CAS Number: 190911-79-6
• PubChem SID: 164236264
• PubChem CID: 2758080

CALCULATED PROPERTIES

• Acid pKa: 4.060446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0346014
• LogD (pH = 7.4): 1.3627633
• Log P: 4.4861436
• Molar Refractivity: 68.06 cm^3
• Polarizability: 27.329071 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true