2-bromo-4-chloro-6-nitrophenol

• ChemBase ID: 253144
• Molecular Formular: C6H3BrClNO3
• Molecular Mass: 252.44992
• Monoisotopic Mass: 250.89848264
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)Cl)Br)O
• Canonical SMILES: Clc1cc(Br)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3BrClNO3/c7-4-1-3(8)2-5(6(4)10)9(11)12/h1-2,10H
• InChIKey: POBOBTAMSJHELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00024243
• PubChem SID: 164309054
• PubChem CID: 291871

CALCULATED PROPERTIES

• Acid pKa: 4.6260886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.088152
• LogD (pH = 7.4): 1.0821416
• Log P: 2.982462
• Molar Refractivity: 47.7912 cm^3
• Polarizability: 17.924952 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%