2-bromo-3-nitrophenol

• ChemBase ID: 293413
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: Oc1cccc([N+](=O)[O-])c1Br
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Br)O
• InChI: InChI=1S/C6H4BrNO3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H
• InChIKey: HRVRWIBVVHOHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-nitrophenol
• IUPAC Traditional name: 2-bromo-3-nitrophenol
• Synonyms: 2-Bromo-3-nitrophenol

Database IDs

• CAS Number: 101935-40-4
• PubChem SID: 180678944
• PubChem CID: 8167254

CALCULATED PROPERTIES

• Acid pKa: 6.5482907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.341534
• LogD (pH = 7.4): 1.4953371
• Log P: 2.3784173
• Molar Refractivity: 41.9822 cm^3
• Polarizability: 15.921811 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%