4-cyclohexylbenzoic acid

• ChemBase ID: 89824
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: OC(=O)c1ccc(cc1)C1CCCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)
• InChIKey: QCIWHVKGVVQHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexylbenzoic acid
• IUPAC Traditional name: 4-cyclohexylbenzoic acid
• Synonyms: (4-Carboxyphenyl)cyclohexane; 4-Cyclohexylbenzoic acid; 4-Cyclohexylbenzoic acid; 4-环己基苯甲酸

Database IDs

• CAS Number: 20029-52-1
• EC Number: 243-472-5
• MDL Number: MFCD00039459
• Beilstein Number: 1966671
• PubChem SID: 162076680
• PubChem CID: 88337

CALCULATED PROPERTIES

• Acid pKa: 4.2236915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4495282
• LogD (pH = 7.4): 0.7286207
• Log P: 3.745818
• Molar Refractivity: 59.5058 cm^3
• Polarizability: 22.890678 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-198°C; 194-200°C
• Hydrophobicity(logP): 4.505

Safety Information

• Storage Warning: Irritant
• 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: 95%; 98%