1-bromo-3-methoxy-2-nitrobenzene

• ChemBase ID: 87328
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: O(c1c(c(ccc1)Br)[N+](=O)[O-])C
• Canonical SMILES: COc1cccc(c1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-6-4-2-3-5(8)7(6)9(10)11/h2-4H,1H3
• InChIKey: ORSPVBUIPTYLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-3-methoxy-2-nitrobenzene
• Synonyms: 2-Bromo-6-methoxynitrobenzene; 3-Bromo-2-nitroanisole 98%

Database IDs

• CAS Number: 500298-30-6
• MDL Number: MFCD11101044
• PubChem SID: 162074435
• PubChem CID: 258734

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: 47.4687 cm^3
• Polarizability: 17.762848 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74°C

Safety Information

• Storage Warning: Irritant