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1452-94-4 molecular structure
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ethyl 2-chloropyridine-3-carboxylate

ChemBase ID: 13661
Molecular Formular: C8H8ClNO2
Molecular Mass: 185.60762
Monoisotopic Mass: 185.02435618
SMILES and InChIs

SMILES:
O(CC)C(=O)c1cccnc1Cl
Canonical SMILES:
CCOC(=O)c1cccnc1Cl
InChI:
InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3
InChIKey:
PMIMPBYTPPRBGD-UHFFFAOYSA-N

Cite this record

CBID:13661 http://www.chembase.cn/molecule-13661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-chloropyridine-3-carboxylate
IUPAC Traditional name
ethyl 2-chloropyridine-3-carboxylate
Synonyms
2-Chloronicotinic acid ethyl ester
Ethyl 2-chloropyridine-3-carboxylate
Ethyl 2-chloronicotinate
Ethyl 2-chloronicotinate
ethyl 2-chloropyridine-3-carboxylate
2-氯烟酸乙酯
CAS Number
1452-94-4
MDL Number
MFCD00674129
PubChem SID
160976968
PubChem CID
2796614

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9400796  LogD (pH = 7.4) 1.9400802 
Log P 1.9400802  Molar Refractivity 46.5411 cm3
Polarizability 17.699186 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)
Hydrophobicity(logP)
1.598 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
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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