4-cyclohexylphenol

• ChemBase ID: 91046
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: Oc1ccc(cc1)C1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C12H16O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,13H,1-5H2
• InChIKey: OAHMVZYHIJQTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexylphenol
• IUPAC Traditional name: P-cyclohexylphenol
• Synonyms: 4-Cyclohexylphenol 97%; 4-Cyclohexylphenol

Database IDs

• CAS Number: 1131-60-8
• MDL Number: MFCD00035699
• PubChem SID: 162077750
• PubChem CID: 14327

CALCULATED PROPERTIES

• Acid pKa: 10.256832
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7846622
• LogD (pH = 7.4): 3.7840695
• Log P: 3.7846696
• Molar Refractivity: 54.2305 cm^3
• Polarizability: 21.193583 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%