4-bromo-2-chloro-6-nitrophenol

• ChemBase ID: 803948
• Molecular Formular: C6H3BrClNO3
• Molecular Mass: 252.44992
• Monoisotopic Mass: 250.89848264
• SMILES: c1(c(cc(cc1[N+](=O)[O-])Br)Cl)O
• Canonical SMILES: Brc1cc(Cl)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3BrClNO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
• InChIKey: SCQYUKGOAZBRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-6-nitrophenol
• IUPAC Traditional name: 4-bromo-2-chloro-6-nitrophenol
• Synonyms: 4-BROMO-2-CHLORO-6-NITROPHENOL

Database IDs

• CAS Number: 58349-01-2

CALCULATED PROPERTIES

• Acid pKa: 4.839263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2564197
• LogD (pH = 7.4): 1.1050857
• Log P: 2.982462
• Molar Refractivity: 46.787 cm^3
• Polarizability: 17.94033 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%