4-(4-chlorophenyl)benzoic acid

• ChemBase ID: 40887
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: C(=O)(c1ccc(c2ccc(cc2)Cl)cc1)O
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: FIMRRWLTRBEAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)benzoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)benzoic acid
• Synonyms: 4-(4-Chlorophenyl)benzoic acid; 4-Carboxy-4'-chlorobiphenyl; 4'-Chloro-[1,1'-biphenyl]-4-carboxylic acid; 4'-Chloro[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 5748-41-4
• MDL Number: MFCD03424592
• PubChem SID: 162045650
• PubChem CID: 616002

CALCULATED PROPERTIES

• Acid pKa: 4.071905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.441518
• LogD (pH = 7.4): 0.76571214
• Log P: 3.8820987
• Molar Refractivity: 63.2552 cm^3
• Polarizability: 25.457222 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-292°C; 293 - 296 °C; 293-296°C

Safety Information

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

Product Information

• Purity: >95%