5-bromo-2-nitrophenol

• ChemBase ID: 68005
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: c1(c(ccc(c1)Br)[N+](=O)[O-])O
• Canonical SMILES: Brc1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H4BrNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
• InChIKey: DTWHNSNSUBKGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-nitrophenol
• IUPAC Traditional name: 5-bromo-2-nitrophenol
• Synonyms: 5-Bromo-2-nitrophenol; 4-Bromo-2-hydroxynitrobenzene; 5-Bromo-2-nitrophenol 98%; 2-Nitro-5-bromophenol; 3-Bromo-6-nitrophenol; 5-Bromo-2-nitro-phenol

Database IDs

• CAS Number: 27684-84-0
• MDL Number: MFCD03095027
• PubChem SID: 162033737
• PubChem CID: 13970496

CALCULATED PROPERTIES

• Acid pKa: 5.957054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2498195
• LogD (pH = 7.4): 1.022109
• Log P: 2.3784173
• Molar Refractivity: 41.9822 cm^3
• Polarizability: 15.91129 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 Solid
• Melting Point: 40-41°C; 40-42°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 97%