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540-72-7 molecular structure
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(sodiosulfanyl)carbonitrile

ChemBase ID: 130885
Molecular Formular: CNNaS
Molecular Mass: 81.07217
Monoisotopic Mass: 80.96491429
SMILES and InChIs

SMILES:
C(#N)S[Na]
Canonical SMILES:
[Na]SC#N
InChI:
InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1
InChIKey:
VGTPCRGMBIAPIM-UHFFFAOYSA-M

Cite this record

CBID:130885 http://www.chembase.cn/molecule-130885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(sodiosulfanyl)carbonitrile
IUPAC Traditional name
sodiosulfanylcarbonitrile
Synonyms
Sodium isothiocyanate
Sodium rhodanate
Sodium rhodanide
Sodium sulfocyanate
Sodium thiocyanate
Additive Screening Solution 17/Fluka kit no 78374
Sodium rhodanide solution
Sodium thiocyanate solution
Sodium thiocyanate 2 M solution
异硫氰酸钠
硫代氰酸钠
硫氰化钠
硫氰酸钠
硫氰化钠 溶液
CAS Number
540-72-7
EC Number
208-754-4
MDL Number
MFCD00011123
Beilstein Number
3594965
PubChem SID
24855131
24899763
24870444
162225163
PubChem CID
516871

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9954  LogD (pH = 7.4) -0.9954 
Log P -0.9954  Molar Refractivity 14.4491 cm3
Polarizability 7.1813054 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)
Melting Point
287 °C (dec.)(lit.) expand Show data source
RTECS
XL2275000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
20/21/22-32-52/53 expand Show data source
32 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
Eyeshields, Faceshields, Gloves expand Show data source
Supplemental Hazard Statements
Contact with acids liberates very toxic gas. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.5% (calc. to the dried substance) expand Show data source
≥98.0% expand Show data source
≥98.0% (on dried basis, AT) expand Show data source
≥99.0% expand Show data source
≥99.99% trace metals basis expand Show data source
98-102% (titration) expand Show data source
Grade
ACS reagent expand Show data source
JIS special grade expand Show data source
purum expand Show data source
purum p.a. expand Show data source
SAJ first grade expand Show data source
Impurities
<100 ppm total metallic impurities expand Show data source
≤0.002% heavy metals (as Pb) expand Show data source
≤0.005% insolubles expand Show data source
≤0.2% Na2CO3 expand Show data source
≤2.0% water (Karl Fischer) expand Show data source
Cation Traces
As: ≤10 mg/kg expand Show data source
Ca: ≤200 mg/kg expand Show data source
Cd: ≤50 mg/kg expand Show data source
Co: ≤50 mg/kg expand Show data source
Cu: ≤50 mg/kg expand Show data source
Fe: ≤2 ppm expand Show data source
Fe: ≤5 mg/kg expand Show data source
Fe: ≤50 mg/kg expand Show data source
heavy metals (as Pb): ≤5 ppm expand Show data source
heavy metals: ≤5 ppm expand Show data source
K: ≤2000 mg/kg expand Show data source
NH4+: ≤0.002% expand Show data source
Ni: ≤50 mg/kg expand Show data source
Pb: ≤50 mg/kg expand Show data source
Zn: ≤50 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤0.01% expand Show data source
chloride (Cl-): ≤500 mg/kg expand Show data source
S2-: ≤0.001% expand Show data source
sulfate (SO42-): ≤0.01% expand Show data source
sulfate (SO42-): ≤300 mg/kg expand Show data source
sulfate (SO42-): ≤500 mg/kg expand Show data source
Loss on Drying
≤2% loss on drying, 105 °C expand Show data source
Linear Formula
NaSCN expand Show data source
Empirical Formula (Hill Notation)
CNNaS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 467871 external link
Packaging
50, 250 g in poly bottle
Sigma Aldrich - 71938 external link
Other Notes
Inhibitor of human placental alkaline phosphatase but not of the intestinal isoenzyme1
Sigma Aldrich - S7757 external link
包装
1 kg in poly bottle
250 g in poly bottle
3 kg in poly drum
Sigma Aldrich - 251410 external link
Application
Undergoes nucleophilic substitution reactions with phase-transfer catalysts.1
Packaging
100, 500 g in poly bottle
2.5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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