4-(3,4-dichlorophenyl)benzoic acid

• ChemBase ID: 42744
• Molecular Formular: C13H8Cl2O2
• Molecular Mass: 267.10742
• Monoisotopic Mass: 265.99013486
• SMILES: C(=O)(c1ccc(c2cc(c(cc2)Cl)Cl)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H8Cl2O2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
• InChIKey: NVYOOVLWXDVFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)benzoic acid
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)benzoic acid
• Synonyms: 3',4'-Dichloro[1,1'-biphenyl]-4-carboxylic acid; 4-(3,4-Dichlorophenyl)benzoic acid; 3',4'-Dichloro-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 7111-64-0
• MDL Number: MFCD01862493
• PubChem SID: 162047507
• PubChem CID: 2758156

CALCULATED PROPERTIES

• Acid pKa: 4.067071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0409396
• LogD (pH = 7.4): 1.3667978
• Log P: 4.4861436
• Molar Refractivity: 68.06 cm^3
• Polarizability: 27.35536 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277 °C; 275-277°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%