2-(4-bromophenyl)propan-2-ol

• ChemBase ID: 180473
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: CC(C)(O)c1ccc(cc1)Br
• Canonical SMILES: CC(c1ccc(cc1)Br)(O)C
• InChI: InChI=1S/C9H11BrO/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,11H,1-2H3
• InChIKey: AOGYBHJTXLXRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)propan-2-ol
• IUPAC Traditional name: 2-(4-bromophenyl)propan-2-ol
• Synonyms: 2-(4-Bromophenyl)propan-2-ol

Database IDs

• CAS Number: 2077-19-2
• MDL Number: MFCD11870096
• PubChem SID: 164236383
• PubChem CID: 12681920

CALCULATED PROPERTIES

• Acid pKa: 14.571883
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6718004
• LogD (pH = 7.4): 2.6718004
• Log P: 2.6718004
• Molar Refractivity: 49.5537 cm^3
• Polarizability: 19.223913 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 2.675

Product Information

• Purity: 95%; 95+%