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40296-46-6 molecular structure
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ethyl 4,6-dichloropyridine-3-carboxylate

ChemBase ID: 42794
Molecular Formular: C8H7Cl2NO2
Molecular Mass: 220.05268
Monoisotopic Mass: 218.98538383
SMILES and InChIs

SMILES:
c1(c(cc(nc1)Cl)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc(cc1Cl)Cl
InChI:
InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3-4H,2H2,1H3
InChIKey:
AAUBVINEXCCXOK-UHFFFAOYSA-N

Cite this record

CBID:42794 http://www.chembase.cn/molecule-42794.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4,6-dichloropyridine-3-carboxylate
IUPAC Traditional name
ethyl 4,6-dichloropyridine-3-carboxylate
Synonyms
Ethyl 4,6-dichloronicotinate
Ethyl 4,6-dichloropyridine-3-carboxylate
2,4-Dichloro-5-(ethoxycarbonyl)pyridine
CAS Number
40296-46-6
MDL Number
MFCD00234408
PubChem SID
162047557
PubChem CID
600045

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 19.659164 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
32 - 34 °C expand Show data source
32-34°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>97% expand Show data source
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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