4-(4-hexylphenyl)benzoic acid

• ChemBase ID: 295762
• Molecular Formular: C19H22O2
• Molecular Mass: 282.37678
• Monoisotopic Mass: 282.16197994
• SMILES: CCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: CCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H22O2/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(20)21/h7-14H,2-6H2,1H3,(H,20,21)
• InChIKey: ROJCBWVSXWIGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hexylphenyl)benzoic acid
• IUPAC Traditional name: 4-(4-hexylphenyl)benzoic acid
• Synonyms: 4'-n-Hexylbiphenyl-4-carboxylic acid; 4-正己基联苯-4-甲酸

Database IDs

• CAS Number: 59662-48-5
• MDL Number: MFCD00143232
• PubChem SID: 180681293
• PubChem CID: 13554588

CALCULATED PROPERTIES

• Acid pKa: 4.0761123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5777597
• LogD (pH = 7.4): 2.9005175
• Log P: 6.014319
• Molar Refractivity: 86.4966 cm^3
• Polarizability: 34.641136 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 222-224°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%