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32137-76-1 molecular structure
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ethyl 1,3-benzothiazole-2-carboxylate

ChemBase ID: 22320
Molecular Formular: C10H9NO2S
Molecular Mass: 207.24896
Monoisotopic Mass: 207.03539953
SMILES and InChIs

SMILES:
c1(nc2c(s1)cccc2)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nc2c(s1)cccc2
InChI:
InChI=1S/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1H3
InChIKey:
VLQLCEXNNGQELL-UHFFFAOYSA-N

Cite this record

CBID:22320 http://www.chembase.cn/molecule-22320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1,3-benzothiazole-2-carboxylate
IUPAC Traditional name
ethyl 1,3-benzothiazole-2-carboxylate
Synonyms
Ethyl 1,3-benzothiazole-2-carboxylate
Benzothiazole-2-carboxylic acid ethyl ester
2-Benzothiazolecarboxylic acid, ethyl ester
Ethyl benzothiazole-2-carboxylate
苯并噻唑-2-羧酸乙酯
2-苯并噻唑羧酸乙酯
1,3-苯并噻唑-2-羧酸乙酯
CAS Number
32137-76-1
MDL Number
MFCD00848360
PubChem SID
160985627
24885611
PubChem CID
640708

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6513014  LogD (pH = 7.4) 2.6513016 
Log P 2.6513016  Molar Refractivity 53.3798 cm3
Polarizability 21.915144 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66 - 68 °C expand Show data source
66-68°C expand Show data source
68-72 °C expand Show data source
68-72°C expand Show data source
69 - 71°C expand Show data source
71-72°C expand Show data source
Hydrophobicity(logP)
2.3 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
> 95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 681040 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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