[(E)-2-nitroethenyl]benzene

• ChemBase ID: 107943
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: [O-][N+](=O)/C=C/c1ccccc1
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccccc1
• InChI: InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H
• InChIKey: PIAOLBVUVDXHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-2-nitroethenyl]benzene; (2-nitroethenyl)benzene
• IUPAC Traditional name: β-nitrostyrene
• Synonyms: trans-beta-Nitrostyrene; trans-1-Nitro-2-phenylethylene; trans-β-Nitrostyrene; [(E)-2-nitroethenyl]benzene; omega-NITROSTYRENE; (E)-(2-Nitrovinyl)benzene; (2-Nitrovinyl)benzene; trans-beta-Nitrostyrene; 反式-1-硝基-2-苯亚乙基; 反式-β-硝基苯乙烯

Database IDs

• CAS Number: 5153-67-3; 102-96-5
• EC Number: 203-066-0
• MDL Number: MFCD00007402
• Beilstein Number: 1210066
• PubChem SID: 162094042; 24897584
• PubChem CID: 5284459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.136648
• LogD (pH = 7.4): 2.136648
• Log P: 2.136648
• Molar Refractivity: 41.0441 cm^3
• Polarizability: 15.739942 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C; 55-58 °C(lit.); 55-58°C
• Boiling Point: 250-260 °C(lit.); 250-260°C
• Hydrophobicity(logP): 2.219

Safety Information

• RTECS: WL5460000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Linear Formula: C6H5CH=CHNO2

DETAILS

MP Biomedicals - 05205546

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N26806

Packaging
5, 25 g in glass bottle