4-bromo-5-methyl-2-nitrophenol

• ChemBase ID: 289008
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: Oc1cc(C)c(Br)cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1O)C
• InChI: InChI=1S/C7H6BrNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3
• InChIKey: DNYRLBZBDGVLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-2-nitrophenol
• IUPAC Traditional name: 4-bromo-5-methyl-2-nitrophenol
• Synonyms: 4-Bromo-5-methyl-2-nitrophenol

Database IDs

• CAS Number: 182500-28-3
• PubChem SID: 180674539
• PubChem CID: 23436403

CALCULATED PROPERTIES

• Acid pKa: 6.3166904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8307889
• LogD (pH = 7.4): 1.8190824
• Log P: 2.8918388
• Molar Refractivity: 47.0234 cm^3
• Polarizability: 17.628553 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%