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65114-14-9 molecular structure
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{[(cyanosulfanyl)calcio]sulfanyl}carbonitrile tetrahydrate

ChemBase ID: 146862
Molecular Formular: C2H8CaN2O4S2
Molecular Mass: 228.30392
Monoisotopic Mass: 227.95513973
SMILES and InChIs

SMILES:
C(#N)S[Ca]SC#N.O.O.O.O
Canonical SMILES:
N#CS[Ca]SC#N.O.O.O.O
InChI:
InChI=1S/2CHNS.Ca.4H2O/c2*2-1-3;;;;;/h2*3H;;4*1H2/q;;+2;;;;/p-2
InChIKey:
HOQNOUSJUGLELS-UHFFFAOYSA-L

Cite this record

CBID:146862 http://www.chembase.cn/molecule-146862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(cyanosulfanyl)calcio]sulfanyl}carbonitrile tetrahydrate
IUPAC Traditional name
[(cyanosulfanyl)calcio]sulfanylcarbonitrile tetrahydrate
Synonyms
Calcium thiocyanate tetrahydrate
硫氰酸钙 四水合物
CAS Number
65114-14-9
EC Number
218-244-3
MDL Number
MFCD00661118
PubChem SID
24874092
162241054
PubChem CID
71311243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
520144 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5092  LogD (pH = 7.4) 0.5092 
Log P 0.5092  Molar Refractivity 28.8982 cm3
Polarizability 13.04525 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)
Apperance
solid expand Show data source
Melting Point
42.5-46.5 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
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
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332-H412 expand Show data source
GHS Precautionary statements
P273-P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Supplemental Hazard Statements
Contact with acids liberates very toxic gas. expand Show data source
Purity
95% expand Show data source
Linear Formula
Ca(SCN)2·4H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 520144 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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