[4-bromo-2-(dimethylamino)phenyl]methanol

• ChemBase ID: 262191
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(c(ccc(c1)Br)CO)N(C)C
• Canonical SMILES: OCc1ccc(cc1N(C)C)Br
• InChI: InChI=1S/C9H12BrNO/c1-11(2)9-5-8(10)4-3-7(9)6-12/h3-5,12H,6H2,1-2H3
• InChIKey: WAPHXKHAIVOZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-bromo-2-(dimethylamino)phenyl]methanol
• IUPAC Traditional name: [4-bromo-2-(dimethylamino)phenyl]methanol
• Synonyms: [4-bromo-2-(dimethylamino)phenyl]methanol

Database IDs

• MDL Number: MFCD11651979
• PubChem SID: 164318101
• PubChem CID: 43365045

CALCULATED PROPERTIES

• Acid pKa: 14.92541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0826046
• LogD (pH = 7.4): 2.0826914
• Log P: 2.0826926
• Molar Refractivity: 54.9253 cm^3
• Polarizability: 20.393625 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 2.303

Product Information

• Purity: 95%