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23923-29-7 molecular structure
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(2H4)butanedinitrile

ChemBase ID: 138940
Molecular Formular: C4H4N2
Molecular Mass: 80.08796
Monoisotopic Mass: 80.03744814
SMILES and InChIs

SMILES:
C(C#N)CC#N
Canonical SMILES:
N#CCCC#N
InChI:
InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2
InChIKey:
IAHFWCOBPZCAEA-UHFFFAOYSA-N

Cite this record

CBID:138940 http://www.chembase.cn/molecule-138940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H4)butanedinitrile
IUPAC Traditional name
(2H4)butanedinitrile
Synonyms
Succinonitrile-d4
琥珀腈-d4
CAS Number
23923-29-7
MDL Number
MFCD00001950
PubChem SID
162233191
24857632
PubChem CID
16211868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
293067 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.28258523  LogD (pH = 7.4) -0.28258523 
Log P -0.28258523  Molar Refractivity 21.4956 cm3
Polarizability 7.803686 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49-56 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-45 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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Linear Formula
NCCD2CD2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 293067 external link
Packaging
5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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