(1-methoxy-2-nitroethenyl)(methyl)amine

• ChemBase ID: 144794
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: CN/C(=C/[N+](=O)[O-])/OC
• Canonical SMILES: CN/C(=C/[N+](=O)[O-])/OC
• InChI: InChI=1S/C4H8N2O3/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3
• InChIKey: ISROKTUWQRVBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxy-2-nitroethenyl)(methyl)amine
• IUPAC Traditional name: (1-methoxy-2-nitroethenyl)(methyl)amine
• Synonyms: [(1E)-1-Methoxy-2-nitrovinyl]methylamine; [(1E)-1-甲氧基-2-硝基乙烯基]甲基胺

Database IDs

• CAS Number: 352530-52-0
• MDL Number: MFCD01319167
• PubChem SID: 24878467; 162239006
• PubChem CID: 2733808

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.115686074
• LogD (pH = 7.4): 0.1200491
• Log P: 0.12010501
• Molar Refractivity: 40.7193 cm^3
• Polarizability: 11.727673 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: O2NCH=C(OCH3)NHCH3

DETAILS

Sigma Aldrich - 540420

Caution
Refrigerate
Packaging
25 g in glass bottle