4-bromo-1-methoxy-2-nitrobenzene

• ChemBase ID: 6977
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1c(cc(c(c1)OC)[N+](=O)[O-])Br
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
• InChIKey: ORBHQHXVVMZIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methoxy-2-nitrobenzene
• IUPAC Traditional name: 4-bromo-1-methoxy-2-nitrobenzene
• Synonyms: 4-Bromo-2-nitroanisole; 5-Bromo-2-methoxynitrobenzene

Database IDs

• CAS Number: 33696-00-3
• MDL Number: MFCD00055529
• PubChem SID: 160970284
• PubChem CID: 118533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5243113
• LogD (pH = 7.4): 2.5243113
• Log P: 2.5243113
• Molar Refractivity: 46.4645 cm^3
• Polarizability: 17.756319 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-88°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%