1,2-dimethoxy-4-[(1E)-2-nitroprop-1-en-1-yl]benzene

• ChemBase ID: 8402
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1cc(c(cc1/C=C(\C)/[N+](=O)[O-])OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C=C(/[N+](=O)[O-])\C
• InChI: InChI=1S/C11H13NO4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3/b8-6+
• InChIKey: JGFBGRHDJMANRR-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxy-4-[(1E)-2-nitroprop-1-en-1-yl]benzene
• IUPAC Traditional name: 1,2-dimethoxy-4-[(1E)-2-nitroprop-1-en-1-yl]benzene
• Synonyms: 3,4-Dimethoxy-β-methyl-β-nitrostyrene

Database IDs

• CAS Number: 122-47-4
• MDL Number: MFCD00024815
• PubChem SID: 160971709
• PubChem CID: 636709

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8843448
• LogD (pH = 7.4): 1.8843448
• Log P: 1.8843448
• Molar Refractivity: 60.7938 cm^3
• Polarizability: 22.647367 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false