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623-49-4 molecular structure
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ethyl cyanoformate

ChemBase ID: 78242
Molecular Formular: C4H5NO2
Molecular Mass: 99.088
Monoisotopic Mass: 99.03202841
SMILES and InChIs

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

Cite this record

CBID:78242 http://www.chembase.cn/molecule-78242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
623-49-4
EC Number
210-797-9
MDL Number
MFCD00001836
Beilstein Number
635955
PubChem SID
162043032
24857089
24894440
PubChem CID
69336

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6968993  LogD (pH = 7.4) 0.6968993 
Log P 0.6968993  Molar Refractivity 22.9356 cm3
Polarizability 8.80034 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Clear Colourless Liquid expand Show data source
Boiling Point
115-116 °C(lit.) expand Show data source
115-116°C expand Show data source
115-116°C expand Show data source
Flash Point
24 °C expand Show data source
24°C expand Show data source
24°C(75°F) expand Show data source
75.2 °F expand Show data source
Density
1.003 expand Show data source
1.003 g/mL at 25 °C(lit.) expand Show data source
1.011 expand Show data source
Refractive Index
1.3820 expand Show data source
n20/D 1.381 expand Show data source
n20/D 1.381(lit.) expand Show data source
Hydrophobicity(logP)
0.089 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic/Flammable/Moisture Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3275 expand Show data source
UN3275 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
10-23/24/25-34 expand Show data source
Safety Statements
20-26-27-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H311-H314-H331 expand Show data source
H300-H310-H330-H314-H318-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A expand Show data source
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3275 6.1/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
NCCO2C2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220939 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - E18859 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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).
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PATENTS

PATENTS

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INTERNET

INTERNET

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