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3356-94-3 molecular structure
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ethyl 5-chloro-3-methyl-1,2-oxazole-4-carboxylate

ChemBase ID: 68022
Molecular Formular: C7H8ClNO3
Molecular Mass: 189.59632
Monoisotopic Mass: 189.0192708
SMILES and InChIs

SMILES:
o1nc(c(c1Cl)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)c1c(Cl)onc1C
InChI:
InChI=1S/C7H8ClNO3/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3H2,1-2H3
InChIKey:
UGTFATLKCZMRGT-UHFFFAOYSA-N

Cite this record

CBID:68022 http://www.chembase.cn/molecule-68022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-chloro-3-methyl-1,2-oxazole-4-carboxylate
IUPAC Traditional name
ethyl 5-chloro-3-methyl-1,2-oxazole-4-carboxylate
Synonyms
Ethyl 5-chloro-3-methylisoxazole-4-carboxylate
CAS Number
3356-94-3
MDL Number
MFCD11557159
PubChem SID
162033754
PubChem CID
12793479

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12793479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1485013  LogD (pH = 7.4) 1.1485016 
Log P 1.1485016  Molar Refractivity 43.6713 cm3
Polarizability 16.525572 Å3 Polar Surface Area 52.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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