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

• ChemBase ID: 85518
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: [N+](=O)(c1ccc(cc1)/C=C/[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O4/c11-9(12)6-5-7-1-3-8(4-2-7)10(13)14/h1-6H
• InChIKey: HABXLWPUIWFTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(2-nitroethenyl)benzene; 1-nitro-4-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 4-nitro-B-nitrostyrene
• Synonyms: 2-Nitro-1-(4-nitrophenyl)ethene; 4-Nitro-beta-nitrostyrene; beta,4-Dinitrostyrene; 1-nitro-4-(2-nitrovinyl)benzene; 1-nitro-4-(2-nitroethenyl)benzene; beta,4-二硝基苯乙烯

Database IDs

• CAS Number: 3156-41-0
• EC Number: 000-000-0
• MDL Number: MFCD00052058
• Beilstein Number: 2051292
• PubChem SID: 162072634
• PubChem CID: 5355016

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: 17.7071 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205°C; 208 - 210°C
• Hydrophobicity(logP): 1.962

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: 95%; 97%