1-ethenyl-3-nitrobenzene

• ChemBase ID: 147548
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C=Cc1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: C=Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2
• InChIKey: SYZVQXIUVGKCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-3-nitrobenzene
• IUPAC Traditional name: (3-nitrophenyl)ethene
• Synonyms: 3-Nitrostyrene; 1-Nitro-3-vinylbenzene; 3-硝基苯乙烯

Database IDs

• CAS Number: 586-39-0
• EC Number: 209-575-4
• MDL Number: MFCD00007276
• Beilstein Number: 2042423
• PubChem SID: 162241736; 24897583
• PubChem CID: 68514

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: 15.697517 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -5 °C(lit.); ca -5°C
• Boiling Point: 81-83°C/1mm
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 1.07 g/mL at 25 °C(lit.); 1.070
• Refractive Index: 1.5830; n20/D 1.584(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 96%, stab.; 97%
• Linear Formula: H2C=CHC6H4NO2

DETAILS

Sigma Aldrich - N26601

Packaging
2.5, 10 g in glass bottle