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

• ChemBase ID: 6999
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1c(ccc(c1)/C=C/[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3/b7-6+
• InChIKey: JKQUXSHVQGBODD-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 4-methoxy-B-nitrostyrene
• Synonyms: 4-Methoxy-β-nitrostyrene; trans-4-Methoxy-β-nitrostyrene; 1-(4-Methoxyphenyl)-2-(E)-nitroethylene; trans-4-Methoxy-beta-nitrostyrene; 反-4-甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 5576-97-6; 3179-10-0
• MDL Number: MFCD00024826
• Beilstein Number: 2047935
• PubChem SID: 24864801; 160970306
• PubChem CID: 697963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9789767
• LogD (pH = 7.4): 1.9789767
• Log P: 1.9789767
• Molar Refractivity: 47.5073 cm^3
• Polarizability: 18.272072 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.); 86-88°C; 86-88°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3OC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 399299

Packaging
5 g in glass bottle