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

• ChemBase ID: 269751
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: c1(CC(O)(C)C)c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CC(O)(C)C
• InChI: InChI=1S/C10H13ClO/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6,12H,7H2,1-2H3
• InChIKey: VPCZPZMZROSBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11610689
• PubChem SID: 164325661
• PubChem CID: 80403

CALCULATED PROPERTIES

• Acid pKa: 15.226347
• 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: 20.094606 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%