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

• ChemBase ID: 85539
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: [N+](=O)(c1cccc(c1)/C=C/[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H
• InChIKey: YOEGXQQUPVDQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-[(E)-2-nitroethenyl]benzene; 1-nitro-3-(2-nitroethenyl)benzene
• IUPAC Traditional name: 3-nitro-B-nitrostyrene
• Synonyms: 2-Nitro-1-(3-nitrophenyl)ethene; 3-Nitro-beta-nitrostyrene; beta,3-Dinitrostyrene; 1-nitro-3-(2-nitrovinyl)benzene; beta,3-二硝基苯乙烯

Database IDs

• CAS Number: 882-26-8
• EC Number: 000-000-0
• MDL Number: MFCD00052063
• Beilstein Number: 2051290
• PubChem SID: 162072655
• PubChem CID: 5355017

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0673323
• LogD (pH = 7.4): 2.0673323
• Log P: 2.0673323
• Molar Refractivity: 49.373 cm^3
• Polarizability: 17.707018 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%