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6439-91-4 molecular structure
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ethyl 5-bromo-1,2,3-thiadiazole-4-carboxylate

ChemBase ID: 286838
Molecular Formular: C5H5BrN2O2S
Molecular Mass: 237.0744
Monoisotopic Mass: 235.92551041
SMILES and InChIs

SMILES:
O=C(c1c(Br)snn1)OCC
Canonical SMILES:
CCOC(=O)c1nnsc1Br
InChI:
InChI=1S/C5H5BrN2O2S/c1-2-10-5(9)3-4(6)11-8-7-3/h2H2,1H3
InChIKey:
MBEUYMRLYKXBGT-UHFFFAOYSA-N

Cite this record

CBID:286838 http://www.chembase.cn/molecule-286838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-bromo-1,2,3-thiadiazole-4-carboxylate
IUPAC Traditional name
ethyl 5-bromo-1,2,3-thiadiazole-4-carboxylate
Synonyms
5-Bromo-1,2,3-thiadiazole-4-carboxylic acid ethyl ester
Ethyl 5-bromo-1,2,3-thiadiazole-4-carboxylate
Ethyl 5-bromo-1,2,3-thiadiazole-4-carboxylate
5-溴-1,2,3-噻二唑-4-甲酸乙酯
CAS Number
6439-91-4
MDL Number
MFCD02324685
PubChem SID
180672369
PubChem CID
11020903

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11020903 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0428672  LogD (pH = 7.4) 2.0428672 
Log P 2.0428672  Molar Refractivity 43.5406 cm3
Polarizability 16.86131 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-78°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
98% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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