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67754-03-4 molecular structure
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methyl 2,5-dichloropyridine-3-carboxylate

ChemBase ID: 34421
Molecular Formular: C7H5Cl2NO2
Molecular Mass: 206.0261
Monoisotopic Mass: 204.96973377
SMILES and InChIs

SMILES:
c1(c(ncc(c1)Cl)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(Cl)cnc1Cl
InChI:
InChI=1S/C7H5Cl2NO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
InChIKey:
CNPFXYWTMBTSSI-UHFFFAOYSA-N

Cite this record

CBID:34421 http://www.chembase.cn/molecule-34421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,5-dichloropyridine-3-carboxylate
IUPAC Traditional name
methyl 2,5-dichloropyridine-3-carboxylate
Synonyms
Methyl 2,5-dichloronicotinate
Methyl 2,5-dichloropyridine-3-carboxylate
2,5-Dichloro-3-(methoxycarbonyl)pyridine
CAS Number
67754-03-4
MDL Number
MFCD03844857
PubChem SID
160997728
PubChem CID
2764318

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.187317  LogD (pH = 7.4) 2.187317 
Log P 2.187317  Molar Refractivity 46.5973 cm3
Polarizability 17.846666 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
38 - 40 °C expand Show data source
38-40°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
>95% expand Show data source
95+% 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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