2-cyclohexylbenzoic acid

• ChemBase ID: 302527
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c1ccc(c(c1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C1CCCCC1
• InChI: InChI=1S/C13H16O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,14,15)
• InChIKey: ZKTFZNPTAJIXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylbenzoic acid
• IUPAC Traditional name: 2-cyclohexylbenzoic acid
• Synonyms: 2-Cyclohexylbenzoic acid; 2-环己基苯甲酸

Database IDs

• CAS Number: 97023-48-8
• EC Number: 000-000-0
• MDL Number: MFCD00452653
• Beilstein Number: 2452158

CALCULATED PROPERTIES

• Acid pKa: 4.071677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3050191
• LogD (pH = 7.4): 0.6292914
• Log P: 3.745818
• Molar Refractivity: 59.5058 cm^3
• Polarizability: 22.891796 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°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: 97%