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179689-21-5 molecular structure
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ethyl 2-chloro-5-nitropyridine-3-carboxylate

ChemBase ID: 51510
Molecular Formular: C8H7ClN2O4
Molecular Mass: 230.60518
Monoisotopic Mass: 230.00943439
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(nc1)Cl)C(=O)OCC)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(C(=O)OCC)c(nc1)Cl
InChI:
InChI=1S/C8H7ClN2O4/c1-2-15-8(12)6-3-5(11(13)14)4-10-7(6)9/h3-4H,2H2,1H3
InChIKey:
OXOWYVJYDSTHGX-UHFFFAOYSA-N

Cite this record

CBID:51510 http://www.chembase.cn/molecule-51510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-chloro-5-nitropyridine-3-carboxylate
IUPAC Traditional name
ethyl 2-chloro-5-nitropyridine-3-carboxylate
Synonyms
Ethyl 2-chloro-5-nitronicotinate
Ethyl 2-chloro-5-nitropyridine-3-carboxylate
2-Chloro-3-(ethoxycarbonyl)-5-nitropyridine
Ethyl 2-chloro-5-nitronicotinate 95+%
2-CHLORO-5-NITRONICOTINIC ACID ETHYL ESTER
CAS Number
179689-21-5
151322-83-7
MDL Number
MFCD07368896
PubChem SID
162056273
PubChem CID
14964924

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8800644  LogD (pH = 7.4) 1.8800644 
Log P 1.8800644  Molar Refractivity 52.8616 cm3
Polarizability 19.748617 Å3 Polar Surface Area 82.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34 - 35 °C expand Show data source
34-35°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
>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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