4-(4-chlorophenyl)(1,2,2,6,6-2H5)cyclohexan-1-ol

• ChemBase ID: 164503
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: c1cc(ccc1C1CCC(CC1)O)Cl
• Canonical SMILES: OC1CCC(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H15ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10,12,14H,3-4,7-8H2
• InChIKey: LKOIMBDVTMGGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)(1,2,2,6,6-^2H₅)cyclohexan-1-ol
• IUPAC Traditional name: 4-(4-chlorophenyl)(1,2,2,6,6-^2H₅)cyclohexan-1-ol
• Synonyms: 4-(4-Chlorophenyl)cyclohexanol-d5

Database IDs

• CAS Number: 1189961-66-7
• PubChem SID: 162258638
• PubChem CID: 46780991

CALCULATED PROPERTIES

• Acid pKa: 15.2600565
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3055613
• LogD (pH = 7.4): 3.3055613
• Log P: 3.3055613
• Molar Refractivity: 58.7239 cm^3
• Polarizability: 23.045929 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid