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

• ChemBase ID: 85448
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: [N+](=O)(c1ccccc1/C=C/[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H
• InChIKey: INIQBBVYBCGEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-[(E)-2-nitroethenyl]benzene; 1-nitro-2-(2-nitroethenyl)benzene
• IUPAC Traditional name: 2-nitro-B-nitrostyrene
• Synonyms: β,2-Dinitrostyrene; 2-Nitro-1-(2-nitrophenyl)ethene; 2-Nitro-beta-nitrostyrene; beta,2-Dinitrostyrene; 1-nitro-2-(2-nitrovinyl)benzene; β,2-二硝基苯乙烯

Database IDs

• CAS Number: 5670-67-7; 3156-39-6
• MDL Number: MFCD00052066
• Beilstein Number: 1964093
• PubChem SID: 24864860; 162072564
• PubChem CID: 5368705

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0766323
• LogD (pH = 7.4): 2.0766323
• Log P: 2.0766323
• Molar Refractivity: 47.3646 cm^3
• Polarizability: 17.709803 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-109°C; 106-108 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: O2NC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 400009

Packaging
5 g in glass bottle