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107-91-5 molecular structure
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2-cyanoacetamide

ChemBase ID: 70633
Molecular Formular: C3H4N2O
Molecular Mass: 84.07666
Monoisotopic Mass: 84.03236276
SMILES and InChIs

SMILES:
C(=O)(CC#N)N
Canonical SMILES:
NC(=O)CC#N
InChI:
InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
InChIKey:
DGJMPUGMZIKDRO-UHFFFAOYSA-N

Cite this record

CBID:70633 http://www.chembase.cn/molecule-70633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyanoacetamide
IUPAC Traditional name
acetamide, 2-cyano-
Synonyms
2-Cyanoacetamide
Malonamide nitrile
3-Nitrilopropionamide
Cyanoacetamide
CYANOACETAMIDE
氰基乙酰胺
CAS Number
107-91-5
107-95-1
EC Number
203-531-8
MDL Number
MFCD00008024
Beilstein Number
878221
Merck Index
142688
PubChem SID
24846668
162036348
24857071
PubChem CID
7898
Chemspider ID
7610
Wikipedia Title
Cyanoacetamide

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.527349  H Acceptors
H Donor LogD (pH = 5.5) -1.0804565 
LogD (pH = 7.4) -1.106448  Log P -1.080111 
Molar Refractivity 19.7893 cm3 Polarizability 7.3931203 Å3
Polar Surface Area 66.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-122°C expand Show data source
119 - 121°C expand Show data source
119-121 °C(lit.) expand Show data source
120-122 °C expand Show data source
Boiling Point
351.2°C expand Show data source
Flash Point
215 °C expand Show data source
215°C(419°F) expand Show data source
419 °F expand Show data source
Density
1.163 g/cm3 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
AB5950000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3439 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
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
R8 R23/24/25 R36/38 R45 expand Show data source
Safety Statements
22-26 expand Show data source
26-37 expand Show data source
S17 S45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
EU Index
Not listed expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3439 6.1/PG 3 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
Linear Formula
NCCH2CONH2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - 108448 external link
Packaging
100, 500 g in glass bottle
Sigma Aldrich - 28280 external link
Other Notes
Reagent for the analysis of uronic acids by HPLC1; For the spectrofluorimetric determination of catecholamines2
MP Biomedicals - 05215892 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Review of utility in heterocyclic synthesis: Heterocycles, 24, 2023 (1986). Reaction with various enones and enals in the presence of KO-t-Bu and oxygen in DMSO provides a one-step route to functionalized 3-cyano-2-pyridones: Tetrahedron Lett., 36, 3307 (1995):
  • • In the absence of oxygen, only Michael addition occurs.
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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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