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15052-19-4 molecular structure
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1-phenyl-5-(sodiosulfanyl)-1H-1,2,3,4-tetrazole

ChemBase ID: 150192
Molecular Formular: C7H5N4NaS
Molecular Mass: 200.19617
Monoisotopic Mass: 200.01326146
SMILES and InChIs

SMILES:
c1ccc(cc1)n1c(nnn1)S[Na]
Canonical SMILES:
[Na]Sc1nnnn1c1ccccc1
InChI:
InChI=1S/C7H6N4S.Na/c12-7-8-9-10-11(7)6-4-2-1-3-5-6;/h1-5H,(H,8,10,12);/q;+1/p-1
InChIKey:
RSZMKAPXKXEWBY-UHFFFAOYSA-M

Cite this record

CBID:150192 http://www.chembase.cn/molecule-150192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-5-(sodiosulfanyl)-1H-1,2,3,4-tetrazole
IUPAC Traditional name
1-phenyl-5-(sodiosulfanyl)-1,2,3,4-tetrazole
Synonyms
1-Phenyl-1H-tetrazole-5-thiol sodium salt
1-苯基-1H-四唑-5-硫醇 钠盐
CAS Number
15052-19-4
EC Number
239-121-0
MDL Number
MFCD00051320
PubChem SID
24866539
162244353
PubChem CID
2735174

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
423920 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735174 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.74889994  LogD (pH = 7.4) 0.7489 
Log P 0.7489  Molar Refractivity 47.6383 cm3
Polarizability 20.366232 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H5N4NaS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 423920 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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