4-bromo-3-nitrophenol

• ChemBase ID: 67149
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: c1(cc(c(cc1)Br)[N+](=O)[O-])O
• Canonical SMILES: Oc1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H4BrNO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H
• InChIKey: MTNZLOXGKDQNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-nitrophenol
• IUPAC Traditional name: 4-bromo-3-nitrophenol
• Synonyms: 2-Bromo-5-hydroxynitrobenzene; 1-Bromo-4-hydroxy-2-nitrobenzene; 4-Bromo-3-nitrophenol

Database IDs

• CAS Number: 78137-76-5
• MDL Number: MFCD11040194
• PubChem SID: 162032885
• PubChem CID: 15817867

CALCULATED PROPERTIES

• Acid pKa: 7.4448657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3735523
• LogD (pH = 7.4): 2.1022453
• Log P: 2.3784173
• Molar Refractivity: 41.9822 cm^3
• Polarizability: 15.915053 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%