[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methanol

• ChemBase ID: 164487
• Molecular Formular: C15H19ClO
• Molecular Mass: 250.76376
• Monoisotopic Mass: 250.11244291
• SMILES: c1cc(ccc1Cl)C1=C(CC(CC1)(C)C)CO
• Canonical SMILES: OCC1=C(CCC(C1)(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H19ClO/c1-15(2)8-7-14(12(9-15)10-17)11-3-5-13(16)6-4-11/h3-6,17H,7-10H2,1-2H3
• InChIKey: ULAIGCLXZFNTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methanol
• IUPAC Traditional name: [2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methanol
• Synonyms: 2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexene-1-methanol

Database IDs

• CAS Number: 1027345-21-6
• PubChem SID: 162258622
• PubChem CID: 58237691

CALCULATED PROPERTIES

• Acid pKa: 15.126288
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.97509
• LogD (pH = 7.4): 3.97509
• Log P: 3.97509
• Molar Refractivity: 72.9848 cm^3
• Polarizability: 28.48629 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - C374955

Intermediate in the production of cell death regulators and apoptosis promoters.