2-Cyanoacetamide

Iupac Name：2-cyanoacetamide

Molecular Weight：84.08

Modify Date.: 2022-11-08 14:10

Introduction: 2-Cyanoacetamide was used in spectrofluorimetric method for the determination of some antihistaminic H1 receptor antagonist drugs such as ebastine, cetirizine dihydrochloride and fexofenadine hydrochloride. It may be used in fluorometric determination of 3,4-dihydroxyphenylalanine. It was used as post column fluorigenic derivatizing agent for the bio-analysis and pharmacokinetics of chitosan ester in rabbit serum. Cyanoacetamide is the starting reagent for vitamin B6 synthesis. It reacts with reducing carbohydrates in borate buffer to give intense fluorescence and is useful for the automated analysis of carbohydrates as borate complexes. It can also be used in the synthesis of heterocyclic compounds such as pyrazole, pyridine and pyrimidine derivatives. Moreover, it can also be applied for the spectrophotometric assay of the enzyme activity of cellulose in related host cells. View more+

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1. Names and Identifiers

1.1 Name: 2-Cyanoacetamide
1.2 Synonyms: 2-cyano-acetamide 2-cyanoacetoamide 3-Nitrilo-propionamide 8: PN: WO2007101224 PAGE: 36 claimed sequence Acetamide, 2-cyano- Acetamide, cyano- Acetamide,2-cyano amidkyselinykyanoctove Cyanacetamide Cyanoacetamide Cyanoacetic acid amide cyanoacetoamide Cyanoiminoacetic acid cyanoiminoaceticacid Cyanomethylformamide EINECS 203-531-8 Kyanacetamid Malonamide nitrile malonamidenitrile Malonamonitrile Malonoamide nitrile MFCD00008024 monoamidemononitrile-malonicaci Nitrilomalonamide NSC 6285 NSC 8948 α-Cyanoacetamide

1.3 CAS No.: 107-91-5

1.4 CID: 7898

1.5 EINECS(EC#): 203-531-8

1.6 Molecular Formula: C3H4N2O (isomer)

1.7 Inchi: InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)

1.8 InChIkey: DGJMPUGMZIKDRO-UHFFFAOYSA-N

1.9 Canonical Smiles: C(C#N)C(=O)N

1.10 Isomers Smiles: C(C#N)C(=O)N

2. Properties

2.1 Density: 1,4 g/cm3

2.1 Melting point: 119-121 °C(lit.)

2.1 Boiling point: 154.34°C (rough estimate)

2.1 Refractive index: 1.5110 (estimate)

2.1 Flash Point: 419 °F

2.1 Precise Quality: 84.03240

2.1 PSA: 66.88000

2.1 logP: 0.08568

2.1 Solubility: cold water: soluble1gm in 6.5ml

2.2 Appearance: White powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: WHITE TO LIGHT CREAM CRYSTALLINE POWDER

2.5 Color/Form: White to light cream

2.6 Odor: Odorless

2.7 pKa: -1.27±0.10(Predicted)

2.8 Water Solubility: soluble

2.9 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)

2.10 Stability: Stable under normal temperatures and pressures.

2.11 StorageTemp: 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

3. Use and Manufacturing

3.1 Definition: A codon of glutamine that directs the placement ofglutamine into a polypeptide.

3.2 Purification Methods: Crystallise the amide from MeOH/dioxane (6:4), then water and dry it over P2O5 under vacuum. [Beilstein 2 IV 1891.] 2-Cyanoacetamide Preparation Products And Raw materials Preparation Products

3.3 Usage: Cyanoacetamide has been used in photometric and fluorimetric postcolumn labeling.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: 22-36/37/38-20/21/22

4.1 Safety Statements: 22-26-28A

4.1 Packing Group: III

4.1 Other Preventative Measures: SEE CYANIDES. VENTILATION CONTROL: THE BASIC VENTILATION METHODS ARE LOCAL & EXHAUST VENTILATION & DILUTION (GENERAL) VENTILATION. /CYANIDES/

4.2 Hazard Declaration: H302-H315-H319-H335

4.2 RIDADR: UN 3439 6.1/PG 3

4.2 FirePotential: SEE CYANIDES. MODERATE, BY CHEMICAL REACTION WITH HEAT, MOISTURE, ACID. /CYANIDES/

4.3 Caution Statement: P261-P305 + P351 + P338

4.3 WGK Germany: 2

4.3 RTECS: AB5950000

4.3 Reactivities and Incompatibilities: SEE CYANIDES. ON CONTACT WITH ACID, ACID FUMES, WATER OR STEAM, THEY WILL PRODUCE TOXIC & FLAMMABLE VAPORS. /CYANIDES/

4.4 Report: ? Cyanide and its compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.

4.5 Safety: Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes.? When heated to decomposition it emits toxic fumes of NO_x 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

4.6 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.

4.7 Toxicity: Organic Compound; Amine; Cyanide Compound; Nitrile; Amide; Industrial/Workplace Toxin; Synthetic Compound

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in D2O

13C NMR : Predict

1H NMR : 90 MHz in DMSO-d6

Mass spectrum (electron ionization)

7. Synthesis Route

107-91-5Total: 2 Synthesis Route

105-56-6 184 Suppliers

96-22-0 104 Suppliers

80721-13-7

107-91-5 257 Suppliers

Literatures:
Peano Chem. Zentralbl., 1901 , vol. 72, # I p. 582
Yield: null

3130-87-8 103 Suppliers

127-65-1 224 Suppliers

70-55-3 271 Suppliers

107-91-5 257 Suppliers

Literatures:
Journal of the Indian Chemical Society, , vol. 65, p. 88 - 90
Yield: null

8. Other Information

8.0 Usage: Cyanoacetamide was used in spectrofluorimetric method for the determination of some antihistaminic H1?receptor antagonist drugs such as ebastine, cetirizine dihydrochloride and fexofenadine hydrochloride. It may be used in fluorometric determination of 3,4-dihydroxyphenylalanine. It was used as post column fluorigenic derivatizing agent for the bio-analysis and pharmacokinetics of chitosan ester in rabbit serum. Cyanoacetamide is the starting reagent for vitamin B6 synthesis. It reacts with reducing carbohydrates in borate buffer to give intense fluorescence andis useful for the automated analysis of carbohydrates as borate complexes.

9. Computational chemical data

Molecular Weight: 84.08g/mol
Molecular Formula: C₃H₄N₂O
Compound Is Canonicalized: True
XLogP3-AA: -1
Exact Mass: 84.032362755
Monoisotopic Mass: 84.032362755
Complexity: 98.6
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 66.9
Heavy Atom Count: 6
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBDIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACACBgAAAAABAAAAYBAEQEAAAAAAAAAAAAAEAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==