2-bromo-5-nitrophenol

• ChemBase ID: 64841
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: c1c(cc(c(c1)Br)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)O)Br
• InChI: InChI=1S/C6H4BrNO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H
• InChIKey: KNJNITQHVLIWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitrophenol
• IUPAC Traditional name: 2-bromo-5-nitrophenol
• Synonyms: 2-Bromo-5-nitrophenol

Database IDs

• CAS Number: 52427-05-1
• MDL Number: MFCD00466299
• PubChem SID: 162030580
• PubChem CID: 12867136

CALCULATED PROPERTIES

• Acid pKa: 6.5279555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3398447
• LogD (pH = 7.4): 1.4787443
• Log P: 2.3784173
• Molar Refractivity: 41.9822 cm^3
• Polarizability: 15.915315 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%