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42959-38-6 molecular structure
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2-chloro-5-nitropyridine-3-carboxylic acid

ChemBase ID: 51469
Molecular Formular: C6H3ClN2O4
Molecular Mass: 202.55202
Monoisotopic Mass: 201.97813427
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(nc1)Cl)C(=O)O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cnc(c(c1)C(=O)O)Cl
InChI:
InChI=1S/C6H3ClN2O4/c7-5-4(6(10)11)1-3(2-8-5)9(12)13/h1-2H,(H,10,11)
InChIKey:
WOFZRBCITDVRON-UHFFFAOYSA-N

Cite this record

CBID:51469 http://www.chembase.cn/molecule-51469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-nitropyridine-3-carboxylic acid
IUPAC Traditional name
2-chloro-5-nitropyridine-3-carboxylic acid
Synonyms
2-chloro-5-nitropyridine-3-carboxylic acid
2-Chloro-5-nitronicotinic acid
2-Chloro-5-nitropyridine-3-carboxylic acid
3-Carboxy-2-chloro-5-nitropyridine
CAS Number
42959-38-6
MDL Number
MFCD06658402
PubChem SID
162056232
PubChem CID
12542664

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.535154  H Acceptors
H Donor LogD (pH = 5.5) -0.7804909 
LogD (pH = 7.4) -2.1872237  Log P 1.1773623 
Molar Refractivity 43.3439 cm3 Polarizability 15.926952 Å3
Polar Surface Area 93.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139 - 140 °C expand Show data source
139-140°C expand Show data source
Hydrophobicity(logP)
0.735 expand Show data source
Storage Warning
IRRITANT 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
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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