1-methyl-4-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 85410
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: [N+](=O)(/C=C/c1ccc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(cc1)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3
• InChIKey: JSPNBERPFLONRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(E)-2-nitroethenyl]benzene; 1-methyl-4-(2-nitroethenyl)benzene
• IUPAC Traditional name: 4-methyl-B-nitrostyrene
• Synonyms: 1-methyl-4-[(E)-2-nitroethenyl]benzene; 1-methyl-4-(2-nitrovinyl)benzene; trans-4-Methyl-β-nitrostyrene; 1-(4-Methylphenyl)-2-nitroethylene; 1-(p-Tolyl)-2-nitroethylene; trans-4-Methyl-beta-nitrostyrene; 反-4-甲基-β-硝基苯乙烯

Database IDs

• CAS Number: 7559-36-6; 5153-68-4
• MDL Number: MFCD00024828
• Beilstein Number: 1864209
• PubChem SID: 162072526; 24866588
• PubChem CID: 674135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6500695
• LogD (pH = 7.4): 2.6500695
• Log P: 2.6500695
• Molar Refractivity: 46.0853 cm^3
• Polarizability: 17.502745 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C; 100-104°C; 102-104 °C(lit.)
• Hydrophobicity(logP): 2.718

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H4CH=CHNO2

DETAILS

Sigma Aldrich - 424757

Packaging
5 g in glass bottle