2-amino-4-bromo-6-nitrophenol

• ChemBase ID: 290051
• Molecular Formular: C6H5BrN2O3
• Molecular Mass: 233.0195
• Monoisotopic Mass: 231.94835403
• SMILES: Nc1c(O)c(cc(Br)c1)[N+](=O)[O-]
• Canonical SMILES: Brc1cc(N)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H5BrN2O3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H,8H2
• InChIKey: SAOMJFDQNMQPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromo-6-nitrophenol
• IUPAC Traditional name: 2-amino-4-bromo-6-nitrophenol
• Synonyms: 2-Amino-4-bromo-6-nitrophenol

Database IDs

• CAS Number: 139138-08-2
• MDL Number: MFCD22206403
• PubChem SID: 180675582
• PubChem CID: 5029090

CALCULATED PROPERTIES

• Acid pKa: 7.1109486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5390099
• LogD (pH = 7.4): 1.0869489
• Log P: 1.5494914
• Molar Refractivity: 46.6826 cm^3
• Polarizability: 17.0932 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%