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5417-82-3 molecular structure
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2-(1-ethoxyethylidene)propanedinitrile

ChemBase ID: 54104
Molecular Formular: C7H8N2O
Molecular Mass: 136.15122
Monoisotopic Mass: 136.06366289
SMILES and InChIs

SMILES:
C(=C(OCC)C)(C#N)C#N
Canonical SMILES:
CCOC(=C(C#N)C#N)C
InChI:
InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3
InChIKey:
BOSVWXDDFBSSIZ-UHFFFAOYSA-N

Cite this record

CBID:54104 http://www.chembase.cn/molecule-54104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-ethoxyethylidene)propanedinitrile
IUPAC Traditional name
2-(1-ethoxyethylidene)propanedinitrile
Synonyms
2-(1-Ethoxy-ethylidene)-malononitrile
(1-Ethoxyethylidene)malononitrile
(1-Ethoxyethylidene)malonitrile
1-Ethoxyethylidenemalononitrile
2-(1-Ethoxyethylidene)malononitrile
2-Cyano-3-ethoxy-3-methylacrylonitrile
NSC 11585
α-Cyano-β-methyl-β-ethoxyacrylonitrile
(1-Ethoxyethylidene)malononitrile
(1-Ethoxyethylidene)propane-1,3-dinitrile
2-(1-Ethoxyethylidene)malononitrile
(1-乙氧基亚乙基)丙二腈
CAS Number
5417-82-3
EC Number
226-521-5
MDL Number
MFCD00001852
PubChem SID
24849803
162058867
PubChem CID
79450

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5209837  LogD (pH = 7.4) 0.5209837 
Log P 0.5209837  Molar Refractivity 38.6209 cm3
Polarizability 13.77775 Å3 Polar Surface Area 56.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Off-white Solid expand Show data source
Melting Point
90-92 °C(lit.) expand Show data source
90-92°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
RTECS
TY1510000 expand Show data source
European Hazard Symbols
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
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-28-36/37/39-45 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
RID/ADR
UN 3439 6.1/PG 3 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C(OC2H5)=C(CN)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 159263 external link
Packaging
25, 100 g in glass bottle
Toronto Research Chemicals - C981915 external link
Herbicide and growth regulator.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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