4-phenylcyclohexane-1-carboxylic acid

• ChemBase ID: 12500
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C1C(CCC(C1)C(=O)O)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/h1-5,11-12H,6-9H2,(H,14,15)
• InChIKey: SYYSTPDYCASVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-phenylcyclohexane-1-carboxylic acid
• Synonyms: 4-Phenyl-cyclohexanecarboxylic acid; 4-phenylcyclohexane-1-carboxylic acid

Database IDs

• CAS Number: 7494-76-0
• MDL Number: MFCD00452664
• PubChem SID: 160975807
• PubChem CID: 344812

CALCULATED PROPERTIES

• Acid pKa: 4.804447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5363102
• LogD (pH = 7.4): 0.7621596
• Log P: 3.3109796
• Molar Refractivity: 58.4895 cm^3
• Polarizability: 22.920946 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.245

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%