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6629-04-5 molecular structure
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ethyl N-(2-cyanoacetyl)carbamate

ChemBase ID: 39964
Molecular Formular: C6H8N2O3
Molecular Mass: 156.13932
Monoisotopic Mass: 156.05349213
SMILES and InChIs

SMILES:
N(C(=O)OCC)C(=O)CC#N
Canonical SMILES:
CCOC(=O)NC(=O)CC#N
InChI:
InChI=1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)
InChIKey:
HSOGVWWWGVFXGF-UHFFFAOYSA-N

Cite this record

CBID:39964 http://www.chembase.cn/molecule-39964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl N-(2-cyanoacetyl)carbamate
IUPAC Traditional name
ethyl N-(2-cyanoacetyl)carbamate
Synonyms
Ethyl N-(2-cyanoacetyl)carbamate
Ethyl (2-cyanoacetyl)carbaMate
Ethyl 2-cyanoacetylcarbamate
Ethyl cyanoacetylcarbamate
N-Cyanoacetylurethane
氰基乙酰氨基甲酸乙酯
N-氰基乙酰尿烷
CAS Number
6629-04-5
EC Number
229-615-4
MDL Number
MFCD00001937
PubChem SID
161003271
24893115
PubChem CID
23112

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.732802  H Acceptors
H Donor LogD (pH = 5.5) -0.92310363 
LogD (pH = 7.4) -1.9848217  Log P -0.11540362 
Molar Refractivity 35.7274 cm3 Polarizability 13.76125 Å3
Polar Surface Area 79.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167 - 169 °C expand Show data source
167-169 °C(lit.) expand Show data source
167-169°C expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
EZ3480000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
NCCH2CONHCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C89005 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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