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

• ChemBase ID: 137457
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: COc1ccc(c(c1)OC)/C=C/[N+](=O)[O-]
• Canonical SMILES: COc1cc(OC)ccc1/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4/c1-14-9-4-3-8(5-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3/b6-5+
• InChIKey: NUMXHEUHHRTBQT-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1891-10-7; 37630-19-6
• MDL Number: MFCD00015922
• PubChem SID: 162231719; 24865544
• PubChem CID: 688224

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: 20.81599 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111 °C(lit.); 99-101°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: (CH3O)2C6H3CH=CHNO2