1-ethenyl-4-nitrobenzene

• ChemBase ID: 42685
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: c1(ccc(C=C)cc1)[N+](=O)[O-]
• Canonical SMILES: C=Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2
• InChIKey: YFZHODLXYNDBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4-nitrobenzene
• IUPAC Traditional name: 1-ethenyl-4-nitrobenzene
• Synonyms: 1-Nitro-4-vinylbenzene; 4-Nitrostyrene; 4-硝基苯乙烯

Database IDs

• CAS Number: 100-13-0
• MDL Number: MFCD00041254
• PubChem SID: 162047448
• PubChem CID: 7481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6499321
• LogD (pH = 7.4): 2.6499321
• Log P: 2.6499321
• Molar Refractivity: 42.0648 cm^3
• Polarizability: 15.6975 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-28°C
• Boiling Point: 120 °C @ 10mm Hg; 120°C/10mm; 93-96°C/3mm
• Flash Point: 109°C(228°F)
• Density: 1.163

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• RTECS: WL5470000
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/38-68
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H341-H302-H312-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: >95%; 98%, stab. with 3,5-di-tert-butylcatechol