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

• ChemBase ID: 142044
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c1ccc(c(c1)/C=C/[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccccc1Br
• InChI: InChI=1S/C8H6BrNO2/c9-8-4-2-1-3-7(8)5-6-10(11)12/h1-6H/b6-5+
• InChIKey: QKFDNZXJABSGIO-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1-bromo-2-[(E)-2-nitroethenyl]benzene
• Synonyms: trans-2-Bromo-β-nitrostyrene; 反式-2-溴-β-硝基苯乙烯

Database IDs

• CAS Number: 155988-33-3
• MDL Number: MFCD01317567
• PubChem SID: 162236275; 24883180
• PubChem CID: 5383480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8961005
• LogD (pH = 7.4): 2.8961005
• Log P: 2.8961005
• Molar Refractivity: 49.6711 cm^3
• Polarizability: 18.630299 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: BrC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 642215

Packaging
5 g in glass bottle