3-bromo-2-nitrophenol

• ChemBase ID: 92912
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: Oc1c(c(ccc1)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(O)cccc1Br
• InChI: InChI=1S/C6H4BrNO3/c7-4-2-1-3-5(9)6(4)8(10)11/h1-3,9H
• InChIKey: AUORDBJGOHYGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-nitrophenol
• IUPAC Traditional name: 3-bromo-2-nitrophenol
• Synonyms: 2-Bromo-6-hydroxynitrobenzene; 3-Bromo-2-nitrophenol 96%

Database IDs

• CAS Number: 76361-99-4
• MDL Number: MFCD08445675
• PubChem SID: 162079610
• PubChem CID: 15700889

CALCULATED PROPERTIES

• Acid pKa: 5.8322673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2144554
• LogD (pH = 7.4): 0.93266803
• Log P: 2.3784173
• Molar Refractivity: 42.9864 cm^3
• Polarizability: 15.917728 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Warning: Irritant/Very Hygroscopic/Stench