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166668-76-4 molecular structure
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methyl 4,5-dichloro-1,2-thiazole-3-carboxylate

ChemBase ID: 79922
Molecular Formular: C5H3Cl2NO2S
Molecular Mass: 212.05382
Monoisotopic Mass: 210.9261547
SMILES and InChIs

SMILES:
n1c(c(c(s1)Cl)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1nsc(c1Cl)Cl
InChI:
InChI=1S/C5H3Cl2NO2S/c1-10-5(9)3-2(6)4(7)11-8-3/h1H3
InChIKey:
CICHVVTYUVANBB-UHFFFAOYSA-N

Cite this record

CBID:79922 http://www.chembase.cn/molecule-79922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4,5-dichloro-1,2-thiazole-3-carboxylate
IUPAC Traditional name
methyl 4,5-dichloro-1,2-thiazole-3-carboxylate
Synonyms
methyl 4,5-dichloroisothiazole-3-carboxylate
CAS Number
166668-76-4
MDL Number
MFCD00218664
PubChem SID
162044685
PubChem CID
1244566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR22418 external link Add to cart Please log in.
Data Source Data ID
PubChem 1244566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5062718  LogD (pH = 7.4) 2.5062718 
Log P 2.5062718  Molar Refractivity 42.4218 cm3
Polarizability 16.775755 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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