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7238-62-2 molecular structure
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ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate

ChemBase ID: 92911
Molecular Formular: C7H8ClNO2S
Molecular Mass: 205.66192
Monoisotopic Mass: 204.99642718
SMILES and InChIs

SMILES:
s1c(c(C)nc1Cl)C(=O)OCC
Canonical SMILES:
Cc1nc(sc1C(=O)OCC)Cl
InChI:
InChI=1S/C7H8ClNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
InChIKey:
VUARUZUFHDNJSY-UHFFFAOYSA-N

Cite this record

CBID:92911 http://www.chembase.cn/molecule-92911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
IUPAC Traditional name
ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
Synonyms
ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate 97%
ethyl 2-chloro-4-methylthiazole-5-carboxylate
CAS Number
7238-62-2
907545-27-1
MDL Number
MFCD02956798
PubChem SID
162079609
PubChem CID
594903

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1701474  LogD (pH = 7.4) 2.1701474 
Log P 2.1701474  Molar Refractivity 47.4418 cm3
Polarizability 18.296143 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
45-46°C expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95+% expand Show data source
97% 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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