1-(2-bromoethenyl)-4-nitrobenzene

• ChemBase ID: 815933
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c1(ccc(cc1)[N+](=O)[O-])C=CBr
• Canonical SMILES: BrC=Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-6H
• InChIKey: WUOJWZYDGWRQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethenyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(2-bromoethenyl)-4-nitrobenzene
• Synonyms: 1-(2-BROMO-VINYL)-4-NITRO-BENZENE

Database IDs

• CAS Number: 13161-29-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1318376
• LogD (pH = 7.4): 3.1318376
• Log P: 3.1318376
• Molar Refractivity: 49.6844 cm^3
• Polarizability: 18.514147 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%