(4-bromo-2-nitrophenyl)methanol

• ChemBase ID: 180285
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: [N+](=O)(c1c(ccc(c1)Br)CO)[O-]
• Canonical SMILES: OCc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H6BrNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2
• InChIKey: VEVBVFGGMFKIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-nitrophenyl)methanol
• IUPAC Traditional name: (4-bromo-2-nitrophenyl)methanol
• Synonyms: 4-Bromo-2-nitrobenzyl alcohol

Database IDs

• CAS Number: 22996-19-6
• PubChem SID: 164236195
• PubChem CID: 15906236

CALCULATED PROPERTIES

• Acid pKa: 14.321408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9146329
• LogD (pH = 7.4): 1.9146328
• Log P: 1.9146329
• Molar Refractivity: 47.8214 cm^3
• Polarizability: 17.699581 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true