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556-64-9 molecular structure
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(methylsulfanyl)carbonitrile

ChemBase ID: 128343
Molecular Formular: C2H3NS
Molecular Mass: 73.11692
Monoisotopic Mass: 72.9986201
SMILES and InChIs

SMILES:
N#CSC
Canonical SMILES:
CSC#N
InChI:
InChI=1S/C2H3NS/c1-4-2-3/h1H3
InChIKey:
VYHVQEYOFIYNJP-UHFFFAOYSA-N

Cite this record

CBID:128343 http://www.chembase.cn/molecule-128343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(methylsulfanyl)carbonitrile
IUPAC Systematic name
methyl thiocyanate
IUPAC Traditional name
methyl thiocyanate
Synonyms
Methyl thiocyanate
Thiocyanic acid methyl ester
Methylrhodanid
methylrhodanate
Methylthiokyanat
Thiocyanomethane
Methyl rhodanide
Methyl thiocyanate
thiocyanato-methan
methylsulfocyanate
Methylsalfocyanate
Methyl thiocyanate
硫氰酸甲基酯
硫氰酸甲酯
CAS Number
556-64-9
EC Number
209-134-6
MDL Number
MFCD00001830
PubChem SID
162222651
PubChem CID
11168
Chemspider ID
10695
MeSH Name
C047435
Wikipedia Title
Methyl_thiocyanate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
722197 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8927621  LogD (pH = 7.4) 0.8927621 
Log P 0.8927621  Molar Refractivity 19.9982 cm3
Polarizability 7.3667865 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Miscible in Diethyl ether expand Show data source
Slightly soluble in water expand Show data source
Apperance
Colourless liquid expand Show data source
Melting Point
-51 °C expand Show data source
Boiling Point
132 °C (101.3 kP) expand Show data source
Flash Point
110 °F expand Show data source
38°C expand Show data source
43 °C expand Show data source
Density
1.052 g/mL at 25 °C(lit.) expand Show data source
1.074 g/cm3 expand Show data source
Refractive Index
n20/D 1.469(lit.) expand Show data source
RTECS
XL1575000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2929 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-23/24/25-36/37 expand Show data source
R10, R23/24/25 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
S16, S26, S27, S28 expand Show data source
NFPA704
NFPA 704 diagram
3
3
0
expand Show data source
RID/ADR
UN 2929 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3SCN expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 722197 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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