3-bromo-4-nitrophenol

• ChemBase ID: 162913
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: c1cc(c(cc1O)Br)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H4BrNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
• InChIKey: SZYVPWPBRABKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-nitrophenol
• IUPAC Traditional name: 3-bromo-4-nitrophenol
• Synonyms: 3-Bromo-4-nitro-phenol; NSC 27960; 3-Bromo-4-nitrophenol; 3-Bromo-4-nitro-phenol

Database IDs

• CAS Number: 101935-40-4; 5470-65-5
• MDL Number: MFCD09907826
• PubChem SID: 162257048
• PubChem CID: 21647

CALCULATED PROPERTIES

• Acid pKa: 6.470781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3346415
• LogD (pH = 7.4): 1.4282722
• Log P: 2.3784173
• Molar Refractivity: 41.9822 cm^3
• Polarizability: 15.91468 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Yellow to Brown Solid
• Melting Point: 125-127°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%; 96%; 98%