1-phenylcyclohexane-1-carboxylic acid

• ChemBase ID: 297453
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c1ccc(cc1)C1(CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)
• InChIKey: QXXHHHWXFHPNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-phenylcyclohexane-1-carboxylic acid
• Synonyms: 1-Phenylcyclohexanecarboxylic acid; 1-苯基环己烷羧酸

Database IDs

• CAS Number: 1135-67-7
• EC Number: 214-495-8
• MDL Number: MFCD00037152
• PubChem SID: 180682984
• PubChem CID: 70817

CALCULATED PROPERTIES

• Acid pKa: 4.611899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6400204
• LogD (pH = 7.4): 0.86356306
• Log P: 3.579975
• Molar Refractivity: 58.4419 cm^3
• Polarizability: 22.995655 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• 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: 99%