4-bromo-2-methyl-6-nitrophenol

• ChemBase ID: 234984
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)Br)C)O
• Canonical SMILES: Brc1cc(C)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H6BrNO3/c1-4-2-5(8)3-6(7(4)10)9(11)12/h2-3,10H,1H3
• InChIKey: KWNYDIOUTKEIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20294-50-2
• MDL Number: MFCD09835004
• PubChem SID: 164290894
• PubChem CID: 21507492

CALCULATED PROPERTIES

• Acid pKa: 6.6162677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8601048
• LogD (pH = 7.4): 2.064046
• Log P: 2.8918388
• Molar Refractivity: 47.0234 cm^3
• Polarizability: 17.62825 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%; 98%