4-(4-chlorophenyl)butanoic acid

• ChemBase ID: 259670
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(O)CCCc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
• InChIKey: YJMDORBRISAZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)butanoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)butanoic acid
• Synonyms: 4-(4-chlorophenyl)butanoic acid; 4-(4-Chlorophenyl)butyric acid

Database IDs

• CAS Number: 4619-18-5
• MDL Number: MFCD06810494
• PubChem SID: 164315580
• PubChem CID: 259740

CALCULATED PROPERTIES

• Acid pKa: 4.1713333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7583236
• LogD (pH = 7.4): 0.051420532
• Log P: 3.104176
• Molar Refractivity: 51.3724 cm^3
• Polarizability: 20.085169 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.995

Product Information

• Purity: 95%; 97%