3-bromo-5-methyl-4-nitrophenol

• ChemBase ID: 796214
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1(cc(c(c(c1)C)[N+](=O)[O-])Br)O
• Canonical SMILES: Oc1cc(C)c(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c1-4-2-5(10)3-6(8)7(4)9(11)12/h2-3,10H,1H3
• InChIKey: DUMFMUBYZZUHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methyl-4-nitrophenol
• IUPAC Traditional name: 3-bromo-5-methyl-4-nitrophenol
• Synonyms: 3-bromo-5-methyl-4-nitrophenol

Database IDs

• CAS Number: 93796-59-9

CALCULATED PROPERTIES

• Acid pKa: 6.628132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8608937
• LogD (pH = 7.4): 2.070902
• Log P: 2.8918388
• Molar Refractivity: 47.0234 cm^3
• Polarizability: 17.632498 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%