4-(4-propylphenyl)benzoic acid

• ChemBase ID: 302016
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: CCCc1ccc(cc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H16O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11H,2-3H2,1H3,(H,17,18)
• InChIKey: HCPBURTZSXRGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-propylphenyl)benzoic acid
• IUPAC Traditional name: 4-(4-propylphenyl)benzoic acid
• Synonyms: 4-(4-n-Propylphenyl)benzoic acid; 4'-n-Propylbiphenyl-4-carboxylic acid; 4'-Propyl-[1,1'-Biphenyl]-4-carboxylic acid; 4'-正丙基-4-联苯基羧酸

Database IDs

• CAS Number: 88038-94-2
• MDL Number: MFCD00017335
• Beilstein Number: 6314193

CALCULATED PROPERTIES

• Acid pKa: 4.0761256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.244067
• LogD (pH = 7.4): 1.5668199
• Log P: 4.680613
• Molar Refractivity: 72.6936 cm^3
• Polarizability: 29.100298 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-228°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%