1,2-dimethoxy-3-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 85552
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: [N+](=O)(/C=C/c1c(c(ccc1)OC)OC)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc(c1OC)OC
• InChI: InChI=1S/C10H11NO4/c1-14-9-5-3-4-8(10(9)15-2)6-7-11(12)13/h3-7H,1-2H3
• InChIKey: OFJZSDMKKDTNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxy-3-[(E)-2-nitroethenyl]benzene; 1,2-dimethoxy-3-(2-nitroethenyl)benzene
• IUPAC Traditional name: 1,2-dimethoxy-3-[(E)-2-nitroethenyl]benzene; 1,2-dimethoxy-3-(2-nitroethenyl)benzene
• Synonyms: 1,2-Dimethoxy-3-(2-nitrovinyl)benzene; 2-(2,3-Dimethoxyphenyl)nitroethene; trans-2,3-Dimethoxy-β-nitrostyrene; 1-(2,3-Dimethoxyphenyl)-2-nitroethylene; 2,3-Dimethoxy-beta-nitrostyrene; 1,2-dimethoxy-3-(2-nitrovinyl)benzene; (E)-1,2-DiMethoxy-3-(2-nitrovinyl)benzene; 1,2-二甲氧基-3-(2-硝基乙烯基)苯; 2-(2,3-二甲氧基苯基)硝基乙烯; 反式-2,3-二甲氧基-β-硝基苯乙烯; 2,3-二甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 2815-67-0; 37630-20-9
• MDL Number: MFCD00068082
• PubChem SID: 162072668; 24883048
• PubChem CID: 5380390

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: 20.818186 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C; 80-84 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 36-50/53
• Safety Statements: 26-36-60-61; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H400
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: (CH3O)2C6H3CH=CHNO2