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

• ChemBase ID: 116668
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: [N+](=O)(/C=C/c1c(ccc(c1)OC)OC)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cc(OC)ccc1OC
• InChI: InChI=1S/C10H11NO4/c1-14-9-3-4-10(15-2)8(7-9)5-6-11(12)13/h3-7H,1-2H3/b6-5+
• InChIKey: IRRZIWHEPWPPJF-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethoxy-2-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1,4-dimethoxy-2-[(E)-2-nitroethenyl]benzene
• Synonyms: 1,4-Dimethoxy-2-[(E)-2-nitroethenyl]benzene; 1,4-Dimethoxy-2-(2-nitrovinyl)benzene; 2-(2,5-Dimethoxyphenyl)nitroethene; trans-2,5-Dimethoxy-β-nitrostyrene; 1,4-二甲氧基-2-(2-硝基乙烯基)苯; 2-(2,5-二甲氧基苯基)硝基乙烯; 反式-2,5-二甲氧基-β-硝基苯乙烯

Database IDs

• CAS Number: 40276-11-7
• MDL Number: MFCD00065072
• PubChem SID: 162101594; 24883046
• PubChem CID: 5375912

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8120055
• LogD (pH = 7.4): 1.8120055
• Log P: 1.8120055
• Molar Refractivity: 54.9747 cm^3
• Polarizability: 20.815874 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120 °C(lit.)
• Partition Coefficient: 2.146

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3O)2C6H3CH=CHNO2

DETAILS

Sigma Aldrich - 639699

Packaging
1 g in glass bottle