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21871-47-6 molecular structure
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5-(benzylsulfanyl)-1H-1,2,3,4-tetrazole

ChemBase ID: 89357
Molecular Formular: C8H8N4S
Molecular Mass: 192.24092
Monoisotopic Mass: 192.04696728
SMILES and InChIs

SMILES:
n1c([nH]nn1)SCc1ccccc1
Canonical SMILES:
c1ccc(cc1)CSc1nnn[nH]1
InChI:
InChI=1S/C8H8N4S/c1-2-4-7(5-3-1)6-13-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)
InChIKey:
GXGKKIPUFAHZIZ-UHFFFAOYSA-N

Cite this record

CBID:89357 http://www.chembase.cn/molecule-89357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(benzylsulfanyl)-1H-1,2,3,4-tetrazole
IUPAC Traditional name
5-(benzylsulfanyl)-1H-1,2,3,4-tetrazole
Synonyms
5-Benzylmercapto-1H-tetrazole
5-(Benzylthio)-1H-tetrazole solution
5-(Benzylthio)-1H-tetrazole
5-(Benzylthio)-1H-tetrazole
5-(苄基硫代)-1H-四唑 溶液
5-(苄基硫代)-1H-四唑
CAS Number
21871-47-6
MDL Number
MFCD00068731
PubChem SID
162076237
24886862
24888959
24850282
24867129
PubChem CID
323185

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.376083  H Acceptors
H Donor LogD (pH = 5.5) 0.6636388 
LogD (pH = 7.4) 0.55209106  Log P 2.1621978 
Molar Refractivity 55.2126 cm3 Polarizability 19.906216 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135-138 °C (DSC-onset) expand Show data source
Flash Point
2 °C expand Show data source
35.6 °F expand Show data source
Refractive Index
n20/D 1.354 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 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
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
16-26-36/37 expand Show data source
26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H318-H332 expand Show data source
H315-H318-H335 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
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 1648 3/PG 2 expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Concentration
~0.25 M in acetonitrile expand Show data source
0.25 M in acetonitrile expand Show data source
Grade
for DNA synthesis expand Show data source
purum expand Show data source
Impurities
≤0.005% water expand Show data source
≤0.5% water expand Show data source
Empirical Formula (Hill Notation)
C8H8N4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 75666 external link
Other Notes
Activator for DNA synthesis; superior alternative to tetrazole1
Packaging
5 g in poly bottle
Sigma Aldrich - 43323 external link
Application
Activator employed in oligonucleotide synthesis1.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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