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138689-79-9 molecular structure
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5-[4-(methylsulfanyl)phenyl]-1H-1,2,3,4-tetrazole

ChemBase ID: 302571
Molecular Formular: C8H8N4S
Molecular Mass: 192.24092
Monoisotopic Mass: 192.04696728
SMILES and InChIs

SMILES:
CSc1ccc(cc1)c1[nH]nnn1
Canonical SMILES:
CSc1ccc(cc1)c1nnn[nH]1
InChI:
InChI=1S/C8H8N4S/c1-13-7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
InChIKey:
BKSCIIVDHYXBRU-UHFFFAOYSA-N

Cite this record

CBID:302571 http://www.chembase.cn/molecule-302571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[4-(methylsulfanyl)phenyl]-1H-1,2,3,4-tetrazole
IUPAC Traditional name
5-[4-(methylsulfanyl)phenyl]-1H-1,2,3,4-tetrazole
Synonyms
5-[4-(Methylthio)phenyl]-1H-tetrazole
5-[4-(甲基硫代)苯基]-1H-四唑
CAS Number
138689-79-9
EC Number
000-000-0
MDL Number
MFCD03093097

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3016057  H Acceptors
H Donor LogD (pH = 5.5) 0.7987416 
LogD (pH = 7.4) 0.28386953  Log P 1.882023 
Molar Refractivity 66.1791 cm3 Polarizability 20.544619 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
214-215°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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