2-bromo-4-fluoro-1-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 64771
• Molecular Formular: C8H5BrFNO2
• Molecular Mass: 246.0332032
• Monoisotopic Mass: 244.94876863
• SMILES: c1c(cc(c(c1)/C=C/[N+](=O)[O-])Br)F
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc(cc1Br)F
• InChI: InChI=1S/C8H5BrFNO2/c9-8-5-7(10)2-1-6(8)3-4-11(12)13/h1-5H/b4-3+
• InChIKey: PWDGGKZXSSMACK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-[(E)-2-nitroethenyl]benzene
• Synonyms: 2-Bromo-4-fluoro-1-((E)-2-nitrovinyl)benzene

Database IDs

• CAS Number: 1173360-91-2
• MDL Number: MFCD12026313
• PubChem SID: 162030510
• PubChem CID: 44118300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0388026
• LogD (pH = 7.4): 3.0388026
• Log P: 3.0388026
• Molar Refractivity: 49.8875 cm^3
• Polarizability: 18.495886 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%