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542-90-5 molecular structure
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(ethylsulfanyl)carbonitrile

ChemBase ID: 127353
Molecular Formular: C3H5NS
Molecular Mass: 87.1435
Monoisotopic Mass: 87.01427017
SMILES and InChIs

SMILES:
CCSC#N
Canonical SMILES:
CCSC#N
InChI:
InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3
InChIKey:
WFCLYEAZTHWNEH-UHFFFAOYSA-N

Cite this record

CBID:127353 http://www.chembase.cn/molecule-127353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(ethylsulfanyl)carbonitrile
IUPAC Traditional name
ethyl thiocyanate
Synonyms
Ethyl rhodanate
Ethyl sulfocyanate
Aethylrhodanid
Ethyl thiocyanate
Ethylthiocyanate
Ethyl rhodanide
Ethyl thiocyanate
乙基硫氰化物
硫氰酸乙酯
CAS Number
542-90-5
EC Number
208-833-3
MDL Number
MFCD00001834
Beilstein Number
1737620
PubChem SID
162221674
24858703
PubChem CID
10968
Wikipedia Title
Ethylthiocyanate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
308951 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1457921  LogD (pH = 7.4) 1.1457921 
Log P 1.1457921  Molar Refractivity 24.796 cm3
Polarizability 9.203805 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)
Boiling Point
145 °C(lit.) expand Show data source
Flash Point
107.6 °F expand Show data source
42 °C expand Show data source
Density
1.012 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.462(lit.) expand Show data source
RTECS
XK9900000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
10-20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302 + H312 + H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2929 6.1/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3CH2SCN expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 308951 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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