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

• ChemBase ID: 161803
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1c(c(ccc1/C=C/[N+](=O)[O-])OCc1ccccc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C16H15NO4/c1-20-16-11-13(9-10-17(18)19)7-8-15(16)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-9+
• InChIKey: YDGNRJKNDGBMCL-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2-methoxy-4-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1-(benzyloxy)-2-methoxy-4-[(E)-2-nitroethenyl]benzene
• Synonyms: 2-Methoxy-4-(2-nitroethenyl)-1-(phenylmethoxy)benzene; NSC 22600; 4-Benzyloxy-3-methoxy-β-nitrostyrene; 4-Benzyloxy-3-methoxy-beta-nitrostyrene; 4-苄氧基-3-甲氧基-±-硝基苯乙烯

Database IDs

• CAS Number: 1860-56-6; 63909-38-6
• MDL Number: MFCD00031043
• PubChem SID: 162255938
• PubChem CID: 687207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5457785
• LogD (pH = 7.4): 3.5457785
• Log P: 3.5457785
• Molar Refractivity: 78.5831 cm^3
• Polarizability: 30.367401 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetic Acid; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 115-117°C; 122-124°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%

REFERENCES

• Anuradha, V., et al.: Bioorg. Med. Chem., 14, 6820 (2006)