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54079-68-4 molecular structure
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4-chloro-3-nitropyridine hydrochloride

ChemBase ID: 796445
Molecular Formular: C5H4Cl2N2O2
Molecular Mass: 195.00346
Monoisotopic Mass: 193.96498274
SMILES and InChIs

SMILES:
Cl.n1cc(c(cc1)Cl)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cnccc1Cl.Cl
InChI:
InChI=1S/C5H3ClN2O2.ClH/c6-4-1-2-7-3-5(4)8(9)10;/h1-3H;1H
InChIKey:
YTPDMOPPRVGKEW-UHFFFAOYSA-N

Cite this record

CBID:796445 http://www.chembase.cn/molecule-796445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-nitropyridine hydrochloride
IUPAC Traditional name
4-chloro-3-nitropyridine hydrochloride
Synonyms
4-Chloro-3-nitropyridine hydrochloride
CAS Number
54079-68-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2856 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2856 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2996018  LogD (pH = 7.4) 1.2996023 
Log P 1.2996023  Molar Refractivity 35.0264 cm3
Polarizability 13.357718 Å3 Polar Surface Area 56.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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