2-bromo-1-fluoro-3-methoxy-4-nitrobenzene

• ChemBase ID: 97735
• Molecular Formular: C7H5BrFNO3
• Molecular Mass: 250.0219032
• Monoisotopic Mass: 248.94368325
• SMILES: O(c1c(c(ccc1[N+](=O)[O-])F)Br)C
• Canonical SMILES: COc1c(ccc(c1Br)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrFNO3/c1-13-7-5(10(11)12)3-2-4(9)6(7)8/h2-3H,1H3
• InChIKey: UGXYTBDCDVUTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-3-methoxy-4-nitrobenzene
• IUPAC Traditional name: 2-bromo-1-fluoro-3-methoxy-4-nitrobenzene
• Synonyms: 3-Bromo-4-fluoro-2-methoxynitrobenzene; 2-Bromo-1-fluoro-3-methoxy-4-nitrobenzene; 2-Bromo-3-fluoro-6-nitroanisole

Database IDs

• PubChem SID: 162104978
• PubChem CID: 53395658

CALCULATED PROPERTIES

• Log P: 2.6670134
• Molar Refractivity: 47.6851 cm^3
• Polarizability: 17.678019 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6670134
• LogD (pH = 7.4): 2.6670134

PROPERTIES

Safety Information

• Storage Warning: Toxic