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13091-23-1 molecular structure
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4-chloro-3-nitropyridine

ChemBase ID: 13676
Molecular Formular: C5H3ClN2O2
Molecular Mass: 158.54252
Monoisotopic Mass: 157.98830503
SMILES and InChIs

SMILES:
c1cncc(c1Cl)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cnccc1Cl
InChI:
InChI=1S/C5H3ClN2O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H
InChIKey:
JOTRPRKONYTVBV-UHFFFAOYSA-N

Cite this record

CBID:13676 http://www.chembase.cn/molecule-13676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-nitropyridine
IUPAC Traditional name
4-chloro-3-nitropyridine
Synonyms
4-Chloro-3-nitropyridine
4-Chlor-3-nitro-pyridin
4-Chloro-3-nitropyridine, tech.
4-Chloro-3-nitropyridine
4-氯-3-硝基吡啶
CAS Number
13091-23-1
EC Number
000-000-0
MDL Number
MFCD02683025
PubChem SID
24885196
160976983
PubChem CID
2735781

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

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Pale Yellow Solid expand Show data source
Melting Point
33-35°C expand Show data source
35-50 °C expand Show data source
ca 32°C expand Show data source
ca 32°C expand Show data source
Hydrophobicity(logP)
1.082 expand Show data source
Storage Warning
IRRITANT, KEEP COLD expand Show data source
Toxic/Harmful/Store at -20°C expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-41 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H318 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
90% expand Show data source
95% expand Show data source
95%, may cont. variable amounts of oligomers expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H3ClN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 674079 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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