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21427-61-2 molecular structure
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5-chloro-3-nitropyridin-2-ol

ChemBase ID: 29725
Molecular Formular: C5H3ClN2O3
Molecular Mass: 174.54192
Monoisotopic Mass: 173.98321965
SMILES and InChIs

SMILES:
c1(cnc(c(c1)[N+](=O)[O-])O)Cl
Canonical SMILES:
Clc1cnc(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C5H3ClN2O3/c6-3-1-4(8(10)11)5(9)7-2-3/h1-2H,(H,7,9)
InChIKey:
QVGQNICXNZMXQA-UHFFFAOYSA-N

Cite this record

CBID:29725 http://www.chembase.cn/molecule-29725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-nitropyridin-2-ol
IUPAC Traditional name
5-chloro-3-nitropyridin-2-ol
Synonyms
5-Chloro-3-nitropyridin-2-ol
5-Chloro-3-nitro-2-pyridinol
5-Chloro-2-hydroxy-3-nitropyridine
5-Chloro-3-nitropyridin-2-ol
5-Chloro-2-hydroxy-3-nitropyridine 95+%
5-CHLORO-2-HYDROXY-3-NITROPYRIDINE
2-羟基-3-硝基-5-氯吡啶
5-氯-2-羟基-3-硝基吡啶
CAS Number
21427-61-2
EC Number
000-000-0
MDL Number
MFCD00114884
Beilstein Number
383852
PubChem SID
160993032
PubChem CID
248048

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.178326  H Acceptors
H Donor LogD (pH = 5.5) 1.5896004 
LogD (pH = 7.4) 1.5248314  Log P 1.5904945 
Molar Refractivity 37.3208 cm3 Polarizability 14.0436535 Å3
Polar Surface Area 76.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230°C expand Show data source
232-236 °C expand Show data source
234-236°C dec. expand Show data source
Hydrophobicity(logP)
0.373 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
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H3ClN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 679747 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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