1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 8403
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c(ccc(c1)/C=C/[N+](=O)[O-])OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4/c1-14-9-4-3-8(5-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3/b6-5+
• InChIKey: SYJMYDMKPSZMSB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene; 1,2-dimethoxy-4-(2-nitroethenyl)benzene
• IUPAC Traditional name: 1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene; 1,2-dimethoxy-4-(2-nitroethenyl)benzene
• Synonyms: 1,2-Dimethoxy-4-(2-nitrovinyl)benzene; 3,4-Dimethoxy-β-nitrostyrene; 1-(3,4-Dimethoxyphenyl)-2-nitroethylene; 3,4-Dimethoxy-beta-nitrostyrene; 3,4-二甲氧基-±-硝基苯乙烯

Database IDs

• CAS Number: 4230-93-7
• MDL Number: MFCD00024823
• PubChem SID: 160971710
• PubChem CID: 709688

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8213055
• LogD (pH = 7.4): 1.8213055
• Log P: 1.8213055
• Molar Refractivity: 53.9705 cm^3
• Polarizability: 20.816 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C; 140-142°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98%; 99%