2-(4-chlorophenyl)butan-2-ol

• ChemBase ID: 272578
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: C(c1ccc(cc1)Cl)(O)(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)Cl)(O)C
• InChI: InChI=1S/C10H13ClO/c1-3-10(2,12)8-4-6-9(11)7-5-8/h4-7,12H,3H2,1-2H3
• InChIKey: IACNUIYMPFGNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)butan-2-ol
• IUPAC Traditional name: 2-(4-chlorophenyl)butan-2-ol
• Synonyms: 2-(4-chlorophenyl)butan-2-ol

Database IDs

• MDL Number: MFCD12068034
• PubChem SID: 164328488
• PubChem CID: 15590446

CALCULATED PROPERTIES

• Acid pKa: 14.2936735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.029615
• LogD (pH = 7.4): 3.0296147
• Log P: 3.029615
• Molar Refractivity: 51.2597 cm^3
• Polarizability: 20.165619 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.054

Product Information

• Purity: 95%