3-cyclohexylphenol

• ChemBase ID: 289011
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: Oc1cccc(C2CCCCC2)c1
• Canonical SMILES: Oc1cccc(c1)C1CCCCC1
• InChI: InChI=1S/C12H16O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h4,7-10,13H,1-3,5-6H2
• InChIKey: WFKNYMUYMWAGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexylphenol
• IUPAC Traditional name: 3-cyclohexylphenol
• Synonyms: 3-Cyclohexylphenol

Database IDs

• CAS Number: 1943-95-9
• MDL Number: MFCD16877054
• PubChem SID: 180674542
• PubChem CID: 16036

CALCULATED PROPERTIES

• Acid pKa: 10.076024
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7846582
• LogD (pH = 7.4): 3.7837603
• Log P: 3.7846696
• Molar Refractivity: 54.2305 cm^3
• Polarizability: 21.194254 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%