Ethyl cyanoformate

HCID 69336
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
623-49-4
Standard SMILES
CCOC(=O)C#N
InChIKey
MSMGXWFHBSCQFB-UHFFFAOYSA-N
Molecular formula
C4H5NO2
Average molar mass
99.09 g/mol
Monoisotopic mass
99.0320284

Names & identifiers

Preferred name
Ethyl cyanoformate
IUPAC
ethyl cyanoformate
English name
Ethyl cyanoformate
Molecular formula
C4H5NO2
Molecular weight
99.09

Names & synonyms

Ethyl cyanoformate623-49-4ETHYL CARBONOCYANIDATECarbonocyanidic acid, ethyl ester2-ETHOXY-2-OXOACETONITRILECyanoformic Acid Ethyl EsterFormic acid, cyano-, ethyl esterCYANOCARBONYLOXYETHANEI56GWI2QQ5NCCOOC2H5EINECS 210-797-9NSC 65347
Show more names
cyanoformateEthyl cyanocarbonateEthylcyanoformate,99%Ethyl cyanoformate 99%
NSC-65347UNII-I56GWI2QQ5C2H5OC(O)CNETHOXYCARBONYL CYANIDECyanoformic acid, ethyl esterDTXSID0060771RefChem:138900DTXCID9043302

Database identifiers

CAS
623-49-4
PubChem CID
69336
DTXSID
DTXSID0060771
UNII
I56GWI2QQ5
EC Number
210-797-9
Nikkaji
J134.607E

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
50.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
7

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesChemical shift
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Boiling point
115 · 115-116 °C (lit.)
Density
1.003 g/mL · 1.003 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.381(lit.)
Flash point
76 °F · 76 °F
storage temp.
2 · Inert atmosphere,2-8°C
solubility
Miscible with chloroform and methanol.

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (97.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P361+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Carbonocyanidic acid, ethyl ester

Ethyl cyanoformate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryHydrolyzed by water; Causes burns; Toxic by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See NITRILES.
Hazard Classes and CategoriesFlam. Liq. 3 (97.9%)

Safety & protection

Exposure Control and Personal Protection · 1 item

TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].

Toxicology

Adverse EffectsOther Poison - Chemical Asphyxiant

Safety data

F
10-19-21
PPE
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
ridadr
UN 3275 6.1/PG 2
hs_code
29269090

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCarbonocyanidic acid, ethyl ester: INACTIVE
Applications · 3 items

UsesEthyl cyanoformate is used as reagent in the preparation of N-substituted amindinoformic acid and ethyl-4-quinazoline -2-carboxylate.

UsesEthyl Cyanoformate (cas# 623-49-4) is a compound useful in organic synthesis.

UsesEthyl cyanoformate can be used as a cyanide source for the cyanation of:Activated olefins in the presence of a titanium catalyst.Carbonyl compounds catalyzed by 4-dimethylaminopyridine (DMAP) to yield corresponding cyanohydrin carbonates under metal-free and solvent-free conditions.Aldehydes and 2,2,2-trifluoroacetophenone catalyzed by N-heterocyclic carbene (NHC) to yield corresponding cyanohydrins ethyl carbonates.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
天津瑞德法莫科技有限公司13821803402 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

166 records
New reaction record

Compound notes

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