Identification and Related Records
- 【Name】
- Cyanoacetamide
- 【Registry number】
- 107-91-5 (CAS DataBase Reference)
- 【Synonyms】
-
2-cyanoacetamide
Malonamide nitrile
4,5-Dimethylresorcinol
- 【EINECS(EC#)】
- 203-531-8
- 【Molecular Formula】
- C3H4N2O (Products with the same molecular formula)
- 【Molecular Weight】
- 84.08
- 【Inchi】
- InChI=1/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
- 【InChIKey】
- DGJMPUGMZIKDRO-UHFFFAOYSA-N
- 【Canonical SMILES】
- C(C#N)C(=O)N
107-91-5.mol
Chemical and Physical Properties
- 【Appearance】
- white to light cream crystalline powder
- 【Density】
- 1.4
- 【Melting Point】
- 118-122℃
- 【Boiling Point】
- 351.2 °C at 760 mmHg
- 【Refractive Index】
- 1.43 (20 C)
- 【Flash Point】
- 215℃
- 【Water】
- soluble
- 【Solubilities】
- soluble in water
- 【Color/Form】
- NEEDLES FROM ALCOHOL
PLATES (WATER)
WHITE POWDER
- 【Stability】
- Stable under normal temperatures and pressures.
- 【HS Code】
- 29159080
- 【Storage temp】
- Do not store in direct sunlight. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Open Periodically
- 【Spectral properties】
- IR: 2237 (Sadtler Research Laboratories Prism Collection)
MASS: 3990 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
IR: 5791 (Coblentz Society Spectral Collection)
NMR: 6589 (Sadtler Research Laboratories Spectral Collection)
- 【Computed Properties】
- Molecular Weight:84.07666 [g/mol]
Molecular Formula:C3H4N2O
XLogP3-AA:-1
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:3
Exact Mass:84.032363
MonoIsotopic Mass:84.032363
Topological Polar Surface Area:66.9
Heavy Atom Count:6
Formal Charge:0
Complexity:98.6
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:6
Safety and Handling
- 【Hazard Codes】
- Xn:Harmful
- 【Risk Statements】
- R20/21/22
- 【Safety Statements 】
- S28
- 【HazardClass】
- 8
- 【Safety】
-
Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes.? When heated to decomposition it emits toxic fumes of NOx and CN?.
Hazard Codes:?
Xn
Risk Statements:?22-36/37/38-20/21/22
R22:Harmful if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements:?22-26-28A
S22:Do not breathe dust.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S28:After contact with skin, wash immediately with plenty of soap-suds.
RIDADR:?UN 3439 6.1/PG 3
WGK Germany:?2
PackingGroup: III
- 【PackingGroup 】
- III
- 【Transport】
- 25kgs
- 【Fire Fighting Procedures】
- SEE CYANIDES. MODERATE, BY CHEMICAL REACTION WITH HEAT, MOISTURE, ACID. /CYANIDES/
- 【Fire Potential】
- SEE CYANIDES. MODERATE, BY CHEMICAL REACTION WITH HEAT, MOISTURE, ACID. /CYANIDES/
- 【Reactivities and Incompatibilities】
- SEE CYANIDES. ON CONTACT WITH ACID, ACID FUMES, WATER OR STEAM, THEY WILL PRODUCE TOXIC & FLAMMABLE VAPORS. /CYANIDES/
- 【Other Preventative Measures】
- SEE CYANIDES. VENTILATION CONTROL: THE BASIC VENTILATION METHODS ARE LOCAL & EXHAUST VENTILATION & DILUTION (GENERAL) VENTILATION. /CYANIDES/
- 【Specification】
-
?2-Cyanoacetamide , with CAS number of 107-91-5, can be called 2-cyano-acetamid ; 3-Nitrilo-propionamide ; Amid kyseliny kyanoctove ; amidkyselinykyanoctove ; Cyanacetamide ; cyanoiminoaceticacid ; Kyanacetamid ; Malonic acid, monoamide mononitrile ; Propionamide, 3-nitrilo- ; Malonamide nitrile . It is a?white to light cream crystalline powder,? 2-Cyanoacetamide (CAS NO.107-91-5) is commonlu used as the intermediates for medicine, dyes and electroplating solution.
- 【Report】
-
? Cyanide and its compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.
Use and Manufacturing
- 【Use and Manufacturing】
- Methods of Manufacturing
PREPARED BY ACTION OF AQ OR ALCOHOLIC AMMONIA ON CYANOACETIC ESTER: HESSE, AM CHEM J 18, 724 (1896); THOLE, THORPE, J CHEM SOC 99, 429 (1911); OTT, LOPMANN, BER 55, 1258 (1922); CORSON ET AL, ORG SYN COLL VOL I (2ND ED, 1941) P 179.
- 【Usage】
-
In organic syntheses (eg starting material for vitamin b6 synthesis).
China
United States
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