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100367-77-9 molecular structure
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ethyl 2-bromo-1,3-thiazole-4-carboxylate

ChemBase ID: 52782
Molecular Formular: C6H6BrNO2S
Molecular Mass: 236.08634
Monoisotopic Mass: 234.93026144
SMILES and InChIs

SMILES:
c1c(nc(s1)Br)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1csc(n1)Br
InChI:
InChI=1S/C6H6BrNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
InChIKey:
CNHISCQPKKGDPO-UHFFFAOYSA-N

Cite this record

CBID:52782 http://www.chembase.cn/molecule-52782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-bromo-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-bromo-1,3-thiazole-4-carboxylate
Synonyms
2-Bromo-4-(ethoxycarbonyl)-1,3-thiazole
Ethyl 2-bromo-1,3-thiazole-4-carboxylate
Ethyl 2-bromothiazole-4-carboxylate
Ethyl 2-bromothiazole-4-carboxylate
2-Bromothiazole-4-carboxylic acid ethyl ester
2-溴噻唑-4-甲酸乙酯
2-溴噻唑-4-羧酸乙酯
CAS Number
100367-77-9
MDL Number
MFCD03788564
PubChem SID
162057545
PubChem CID
353965

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.242241  LogD (pH = 7.4) 2.242241 
Log P 2.242241  Molar Refractivity 45.2931 cm3
Polarizability 17.617012 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
67-71 °C expand Show data source
68-70°C expand Show data source
68-71°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>230 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
Moisture & Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C6H6BrNO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708429 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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