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36700-77-3 molecular structure
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(2H4)azanium; cyanosulfanide

ChemBase ID: 138332
Molecular Formular: CH4N2S
Molecular Mass: 76.12086
Monoisotopic Mass: 76.00951914
SMILES and InChIs

SMILES:
[NH4+].C(#N)[S-]
Canonical SMILES:
[S-]C#N.[NH4+]
InChI:
InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3
InChIKey:
SOIFLUNRINLCBN-UHFFFAOYSA-N

Cite this record

CBID:138332 http://www.chembase.cn/molecule-138332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H4)azanium; cyanosulfanide
IUPAC Traditional name
(2H4)azanium thiocyanate
Synonyms
Ammonium-d4 thiocyanate
硫氰酸铵-d4
CAS Number
36700-77-3
MDL Number
MFCD00191754
PubChem SID
24864555
162232588
PubChem CID
16212522

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
393975 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.7525723  LogD (pH = 7.4) -2.4393091 
Log P -0.978  Molar Refractivity 16.3149 cm3
Polarizability 2.1934314 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-154 °C(lit.) 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
20/21/22-32-52/53 expand Show data source
Safety Statements
13-36/37-46-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332-H410 expand Show data source
GHS Precautionary statements
P273-P280-P501 expand Show data source
Supplemental Hazard Statements
Contact with acids liberates very toxic gas. expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Linear Formula
ND4SCN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 393975 external link
Packaging
1, 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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