1-methoxy-3-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 7002
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(cc(ccc1)OC)/C=C/[N+](=O)[O-]
• Canonical SMILES: COc1cccc(c1)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3/b6-5+
• InChIKey: IJBGIPFDIABTKB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-[(E)-2-nitroethenyl]benzene; 1-methoxy-3-(2-nitroethenyl)benzene
• IUPAC Traditional name: 3-methoxy B-nitrostyrene
• Synonyms: 3-Methoxy-β-nitrostyrene; 1-methoxy-3-(2-nitrovinyl)benzene; 1-Methoxy-3-(2-nitrovinyl)benzene; trans-3-Methoxy-β-nitrosytrene; 1-甲氧基-3-(2-硝基乙烯基)苯; 反-3-甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 3179-09-7
• MDL Number: MFCD00024822
• PubChem SID: 24880218; 160970309
• PubChem CID: 710751

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: 18.272799 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95 °C(lit.); 93-95°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3COC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 568686

Packaging
5 g in glass bottle