4-chloro-2-cyclohexylphenol

• ChemBase ID: 85640
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: Clc1ccc(c(c1)C1CCCCC1)O
• Canonical SMILES: Oc1ccc(cc1C1CCCCC1)Cl
• InChI: InChI=1S/C12H15ClO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h6-9,14H,1-5H2
• InChIKey: XRUHXAQEOJDPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-cyclohexylphenol
• IUPAC Traditional name: 4-chloro-2-cyclohexylphenol
• Synonyms: 1-Chloro-3-cyclohexyl-4-hydroxybenzene; 4-Chloro-2-cyclohexylphenol

Database IDs

• CAS Number: 13081-17-9
• MDL Number: MFCD00019337
• PubChem SID: 162072756
• PubChem CID: 83120

CALCULATED PROPERTIES

• Acid pKa: 9.427545
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3886633
• LogD (pH = 7.4): 4.384681
• Log P: 4.3887143
• Molar Refractivity: 59.0353 cm^3
• Polarizability: 23.02837 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-60°C
• Boiling Point: 170-180°C/18mm

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%