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

• ChemBase ID: 242200
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: c1(C(C(C)C)O)ccc(cc1)Cl
• Canonical SMILES: OC(c1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C10H13ClO/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7,10,12H,1-2H3
• InChIKey: IUDYYMMLSPXXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-methylpropan-1-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-methylpropan-1-ol
• Synonyms: 1-(4-chlorophenyl)-2-methylpropan-1-ol

Database IDs

• MDL Number: MFCD01657470
• PubChem SID: 164298110
• PubChem CID: 202426

CALCULATED PROPERTIES

• Acid pKa: 14.204839
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.114011
• LogD (pH = 7.4): 3.1140108
• Log P: 3.114011
• Molar Refractivity: 51.0931 cm^3
• Polarizability: 20.166006 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%