ethyl cyanoformate

• ChemBase ID: 78242
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: O(CC)C(=O)C#N
• Canonical SMILES: CCOC(=O)C#N
• InChI: InChI=1S/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3
• InChIKey: MSMGXWFHBSCQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl cyanoformate; 2-ethoxy-2-oxoacetonitrile
• IUPAC Traditional name: ethyl cyanoformate; 2-ethoxy-2-oxoacetonitrile
• Synonyms: Ethyl cyanoformate; Carbonocyanidic Acid Ethyl Ester; Cyanocarbonyloxyethane; Cyanoformic Acid Ethyl Ester; Ethoxycarbonyl Cyanide; Ethyl Cyanoformate; NSC 65347; Ethyl carbonocyanidoate; Ethyl cyanoformate; 2-ethoxy-2-oxoacetonitrile; 氰基甲酸乙酯

Database IDs

• CAS Number: 623-49-4
• EC Number: 210-797-9
• MDL Number: MFCD00001836
• Beilstein Number: 635955
• PubChem SID: 24857089; 162043032; 24894440
• PubChem CID: 69336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6968993
• LogD (pH = 7.4): 0.6968993
• Log P: 0.6968993
• Molar Refractivity: 22.9356 cm^3
• Polarizability: 8.80034 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colourless Liquid
• Boiling Point: 115-116 °C(lit.); 115-116°C; 115-116°C
• Flash Point: 24 °C; 24°C; 24°C(75°F); 75.2 °F
• Density: 1.003; 1.003 g/mL at 25 °C(lit.); 1.011
• Refractive Index: 1.3820; n20/D 1.381; n20/D 1.381(lit.)
• Hydrophobicity(logP): 0.089

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Flammable/Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 3275; UN3275
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 10-23/24/25-34
• Safety Statements: 20-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H314-H331; H300-H310-H330-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3275 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 99%
• Grade: purum
• Linear Formula: NCCO2C2H5

DETAILS

MP Biomedicals - 05220939

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E18859

Packaging
10, 50 g in glass bottle

REFERENCES

• Reagent for ethoxycarbonylation of enolate anions: Tetrahedron, 43, 45 (1987). In the presence of ZnCl₂, active methylene compounds are converted to ɑ-amino acrylate esters: Tetrahedron Lett., 2525 (1979).