1-bromo-2-methoxy-3-nitrobenzene

• ChemBase ID: 78166
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: O(c1c(cccc1[N+](=O)[O-])Br)C
• Canonical SMILES: COc1c(Br)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3
• InChIKey: YAYBLVOBUIXMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98775-19-0
• MDL Number: MFCD09261208
• PubChem SID: 162042980
• PubChem CID: 22505713

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: 17.763166 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-65°C

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95+%; 97%; 98%