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3189-43-3 molecular structure
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oxirane-2,2,3,3-tetracarbonitrile

ChemBase ID: 145720
Molecular Formular: C6N4O
Molecular Mass: 144.0904
Monoisotopic Mass: 144.00721064
SMILES and InChIs

SMILES:
C(#N)C1(C(O1)(C#N)C#N)C#N
Canonical SMILES:
N#CC1(C#N)OC1(C#N)C#N
InChI:
InChI=1S/C6N4O/c7-1-5(2-8)6(3-9,4-10)11-5
InChIKey:
YWXLYZIZWVOMML-UHFFFAOYSA-N

Cite this record

CBID:145720 http://www.chembase.cn/molecule-145720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxirane-2,2,3,3-tetracarbonitrile
IUPAC Traditional name
oxirane-2,2,3,3-tetracarbonitrile
Synonyms
TCNEO
Oxiranetetracarbonitrile
Tetracyanoethylene oxide
氧化四氯乙烯
四氰基环氧乙烷
CAS Number
3189-43-3
EC Number
221-691-7
MDL Number
MFCD00014483
Beilstein Number
742766
PubChem SID
162239923
24858846
PubChem CID
76661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7186615  LogD (pH = 7.4) -0.7186615 
Log P -0.7186615  Molar Refractivity 31.0195 cm3
Polarizability 11.351025 Å3 Polar Surface Area 107.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176-179 °C 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
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 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 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
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥95.0% (RT) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Shipped in
wet ice expand Show data source
Empirical Formula (Hill Notation)
C6N4O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 311197 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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