1-bromo-5-fluoro-4-methoxy-2-nitrobenzene

• ChemBase ID: 289847
• Molecular Formular: C7H5BrFNO3
• Molecular Mass: 250.0219032
• Monoisotopic Mass: 248.94368325
• SMILES: O=[N+](c1cc(OC)c(F)cc1Br)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1F)Br
• InChI: InChI=1S/C7H5BrFNO3/c1-13-7-3-6(10(11)12)4(8)2-5(7)9/h2-3H,1H3
• InChIKey: BSSKDKZDQARXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-fluoro-4-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-5-fluoro-4-methoxy-2-nitrobenzene
• Synonyms: 1-Bromo-5-fluoro-4-methoxy-2-nitrobenzene

Database IDs

• CAS Number: 661463-13-4
• PubChem SID: 180675378
• PubChem CID: 17976310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6670134
• LogD (pH = 7.4): 2.6670134
• Log P: 2.6670134
• Molar Refractivity: 46.6809 cm^3
• Polarizability: 17.669132 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%