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

• ChemBase ID: 7001
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1ccc(c(c1)/C=C/[N+](=O)[O-])OC
• Canonical SMILES: COc1ccccc1/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3/b7-6+
• InChIKey: FVKSRNVYJXQCLK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-[(E)-2-nitroethenyl]benzene; 1-methoxy-2-(2-nitroethenyl)benzene
• IUPAC Traditional name: 1-methoxy-2-[(E)-2-nitroethenyl]benzene; 1-methoxy-2-(2-nitroethenyl)benzene
• Synonyms: 2-Methoxy-β-nitrostyrene; 1-Methoxy-2-(2-nitrovinyl)benzene; 2-(2-Methoxyphenyl)nitroethene; trans-2-Methoxy-β-nitrostyrene; 1-(2-Methoxyphenyl)-2-nitroethene; 1-甲氧基-2-(2-硝基乙烯基)苯; 2-(2-甲氧苯基)硝基乙烯; 反-2-甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 3316-24-3
• MDL Number: MFCD00070647
• PubChem SID: 24883049; 160970308
• PubChem CID: 710669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9696767
• LogD (pH = 7.4): 1.9696767
• Log P: 1.9696767
• Molar Refractivity: 48.5115 cm^3
• Polarizability: 18.274286 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C; 46-48°C; 46-50 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Irritant; IRRITANT, KEEP COLD
• RTECS: DA5341500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3OC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 639710

Packaging
1, 5 g in glass bottle