2-bromo-1-methoxy-3-nitrobenzene

• ChemBase ID: 67501
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: COc1c(c(ccc1)[N+](=O)[O-])Br
• Canonical SMILES: COc1cccc(c1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c1-12-6-4-2-3-5(7(6)8)9(10)11/h2-4H,1H3
• InChIKey: KCFDURKFXBLIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methoxy-3-nitrobenzene
• IUPAC Traditional name: 2-bromo-1-methoxy-3-nitrobenzene
• Synonyms: 2-Bromo-3-methoxynitrobenzene; 2-Bromo-3-nitroanisole 99%; 2-Bromo-3-nitroanisole

Database IDs

• CAS Number: 103966-66-1; 67853-37-6
• MDL Number: MFCD07779272
• PubChem SID: 162033236
• PubChem CID: 17750299

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: 17.766983 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-104°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%