4-(4-ethylphenyl)benzoic acid

• ChemBase ID: 137706
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: CCc1ccc(cc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H14O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10H,2H2,1H3,(H,16,17)
• InChIKey: SCEBDBNGUCNRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)benzoic acid
• IUPAC Traditional name: 4-(4-ethylphenyl)benzoic acid
• Synonyms: 4′-Ethyl-4-biphenylcarboxylic acid; 4-(4-Ethylphenyl)benzoic acid; 4'-Ethylbiphenyl-4-carboxylic acid; 4'-Ethyl-[1,1'-biphenyl]-4-carboxylic acid; 对乙基联苯甲酸; 4'-乙基联苯-4-甲酸甲酸

Database IDs

• CAS Number: 5731-13-5
• MDL Number: MFCD00010210
• Beilstein Number: 2616112
• PubChem SID: 162231968
• PubChem CID: 521801

CALCULATED PROPERTIES

• Acid pKa: 4.0762544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.799621
• LogD (pH = 7.4): 1.1223303
• Log P: 4.236044
• Molar Refractivity: 68.0926 cm^3
• Polarizability: 27.253513 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%; 98%
• Empirical Formula (Hill Notation): C15H14O2