1-(2-bromophenyl)-3-methylbutan-2-ol

• ChemBase ID: 276492
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: C(c1c(Br)cccc1)C(C(C)C)O
• Canonical SMILES: CC(C(Cc1ccccc1Br)O)C
• InChI: InChI=1S/C11H15BrO/c1-8(2)11(13)7-9-5-3-4-6-10(9)12/h3-6,8,11,13H,7H2,1-2H3
• InChIKey: LAWCUTIDZAWPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-3-methylbutan-2-ol
• IUPAC Traditional name: 1-(2-bromophenyl)-3-methylbutan-2-ol
• Synonyms: 1-(2-bromophenyl)-3-methylbutan-2-ol

Database IDs

• MDL Number: MFCD12153667
• PubChem SID: 164332402
• PubChem CID: 53534929

CALCULATED PROPERTIES

• Acid pKa: 14.811391
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5673802
• LogD (pH = 7.4): 3.5673802
• Log P: 3.5673802
• Molar Refractivity: 58.6661 cm^3
• Polarizability: 22.803036 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.433

Product Information

• Purity: 95%