2-(1-ethoxyethylidene)propanedinitrile

• ChemBase ID: 54104
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=C(OCC)C)(C#N)C#N
• Canonical SMILES: CCOC(=C(C#N)C#N)C
• InChI: InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3
• InChIKey: BOSVWXDDFBSSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethoxyethylidene)propanedinitrile
• IUPAC Traditional name: 2-(1-ethoxyethylidene)propanedinitrile
• Synonyms: 2-(1-Ethoxy-ethylidene)-malononitrile; (1-Ethoxyethylidene)malononitrile; (1-Ethoxyethylidene)malonitrile; 1-Ethoxyethylidenemalononitrile; 2-(1-Ethoxyethylidene)malononitrile; 2-Cyano-3-ethoxy-3-methylacrylonitrile; NSC 11585; α-Cyano-β-methyl-β-ethoxyacrylonitrile; (1-Ethoxyethylidene)malononitrile; (1-Ethoxyethylidene)propane-1,3-dinitrile; 2-(1-Ethoxyethylidene)malononitrile; (1-乙氧基亚乙基)丙二腈

Database IDs

• CAS Number: 5417-82-3
• EC Number: 226-521-5
• MDL Number: MFCD00001852
• PubChem SID: 24849803; 162058867
• PubChem CID: 79450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5209837
• LogD (pH = 7.4): 0.5209837
• Log P: 0.5209837
• Molar Refractivity: 38.6209 cm^3
• Polarizability: 13.77775 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-white Solid
• Melting Point: 90-92 °C(lit.); 90-92°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: TY1510000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3C(OC2H5)=C(CN)2

DETAILS

Sigma Aldrich - 159263

Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - C981915

Herbicide and growth regulator.