1-bromo-3-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 142045
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c1cc(cc(c1)Br)/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc(c1)Br
• InChI: InChI=1S/C8H6BrNO2/c9-8-3-1-2-7(6-8)4-5-10(11)12/h1-6H/b5-4+
• InChIKey: NWHBBZILZXZIBO-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1-bromo-3-[(E)-2-nitroethenyl]benzene
• Synonyms: trans-3-Bromo-β-nitrostyrene; 反式-3-溴-β-硝基苯乙烯

Database IDs

• CAS Number: 115665-95-7
• MDL Number: MFCD00226044
• PubChem SID: 162236276; 24883179
• PubChem CID: 5952498

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: 18.62804 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 642207

Packaging
5 g in glass bottle