1-bromo-4-(2-nitroethenyl)benzene

• ChemBase ID: 81896
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: [N+](=O)(/C=C/c1ccc(cc1)Br)[O-]
• Canonical SMILES: Brc1ccc(cc1)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H
• InChIKey: LSGVHLGCJIBLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-nitroethenyl)benzene; 1-bromo-4-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1-bromo-4-(2-nitroethenyl)benzene; 1-bromo-4-[(E)-2-nitroethenyl]benzene
• Synonyms: 1-bromo-4-(2-nitrovinyl)benzene; trans-4-Bromo-β-nitrostyrene; 反式-4-溴-β-硝基苯乙烯

Database IDs

• CAS Number: 5153-71-9
• MDL Number: MFCD00191856
• PubChem SID: 24864862; 162069015
• PubChem CID: 688204

CALCULATED PROPERTIES

• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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: 18.62785 Å^3

PROPERTIES

Physical Property

• Melting Point: 148-150 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: BrC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 400017

Packaging
5 g in glass bottle