1-(4-chlorophenyl)-2-methylpropan-2-ol

• ChemBase ID: 90687
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: Clc1ccc(cc1)CC(C)(O)C
• Canonical SMILES: CC(Cc1ccc(cc1)Cl)(O)C
• InChI: InChI=1S/C10H13ClO/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6,12H,7H2,1-2H3
• InChIKey: WAAJRPRSQXYYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-methylpropan-2-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-methylpropan-2-ol
• Synonyms: 1-(4-Chlorophenyl)-2-methylpropan-2-ol; 1-(Chlorophenyl)-2-hydroxy-2-methylpropane; 4-Chloro-alpha,alpha-dimethylphenethyl alcohol

Database IDs

• CAS Number: 5468-97-3
• PubChem SID: 162077442
• PubChem CID: 79609

CALCULATED PROPERTIES

• Acid pKa: 15.277692
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7957537
• LogD (pH = 7.4): 2.7957537
• Log P: 2.7957537
• Molar Refractivity: 51.4907 cm^3
• Polarizability: 20.091135 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34°C

Safety Information

• Storage Warning: Harmful/Irritant