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603122-76-5 molecular structure
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ethyl 2,5-dichloropyridine-4-carboxylate

ChemBase ID: 44609
Molecular Formular: C8H7Cl2NO2
Molecular Mass: 220.05268
Monoisotopic Mass: 218.98538383
SMILES and InChIs

SMILES:
c1(C(=O)OCC)c(cnc(c1)Cl)Cl
Canonical SMILES:
CCOC(=O)c1cc(Cl)ncc1Cl
InChI:
InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-3-7(10)11-4-6(5)9/h3-4H,2H2,1H3
InChIKey:
IBPDZRSCWRLNMV-UHFFFAOYSA-N

Cite this record

CBID:44609 http://www.chembase.cn/molecule-44609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,5-dichloropyridine-4-carboxylate
IUPAC Traditional name
ethyl 2,5-dichloropyridine-4-carboxylate
Synonyms
Ethyl 2,5-dichloroisonicotinate
CAS Number
603122-76-5
MDL Number
MFCD09972252
PubChem SID
162049372
PubChem CID
25918790

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25918790 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5441248  LogD (pH = 7.4) 2.5441248 
Log P 2.5441248  Molar Refractivity 51.3459 cm3
Polarizability 19.661316 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
Oil expand Show data source
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
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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