2-cyclohexylbenzene-1,4-diol

• ChemBase ID: 56078
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1c(c(cc(c1)O)C1CCCCC1)O
• Canonical SMILES: Oc1ccc(cc1C1CCCCC1)O
• InChI: InChI=1S/C12H16O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h6-9,13-14H,1-5H2
• InChIKey: SNWSZCGYPHRJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylbenzene-1,4-diol
• IUPAC Traditional name: 2-cyclohexylbenzene-1,4-diol
• Synonyms: 2-Cyclohexylbenzene-1,4-diol

Database IDs

• CAS Number: 4197-75-5
• MDL Number: MFCD00466783
• PubChem SID: 162060841
• PubChem CID: 348578

CALCULATED PROPERTIES

• Acid pKa: 9.906959
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4810874
• LogD (pH = 7.4): 3.479762
• Log P: 3.4811044
• Molar Refractivity: 56.2114 cm^3
• Polarizability: 21.77695 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false