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23056-40-8 molecular structure
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2-chloro-5-methyl-3-nitropyridine

ChemBase ID: 22264
Molecular Formular: C6H5ClN2O2
Molecular Mass: 172.5691
Monoisotopic Mass: 172.00395509
SMILES and InChIs

SMILES:
c1(cnc(c(c1)[N+](=O)[O-])Cl)C
Canonical SMILES:
Cc1cnc(c(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C6H5ClN2O2/c1-4-2-5(9(10)11)6(7)8-3-4/h2-3H,1H3
InChIKey:
LUAJUWOJEFFNFE-UHFFFAOYSA-N

Cite this record

CBID:22264 http://www.chembase.cn/molecule-22264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-methyl-3-nitropyridine
IUPAC Traditional name
2-chloro-5-methyl-3-nitropyridine
Synonyms
2-Chloro-3-nitro-5-picoline
6-Chloro-5-nitro-3-picoline
2-Chloro-5-methyl-3-nitropyridine
2-Chloro-3-nitro-5-picoline
2-Chloro-5-methyl-3-nitropyridine 97%
2-Chloro-5-methyl-3-nitropyridine
2-氯-5-甲基-3-硝基吡啶
CAS Number
23056-40-8
EC Number
000-000-0
MDL Number
MFCD02070020
Beilstein Number
138198
PubChem SID
160985571
PubChem CID
818300

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0332007  LogD (pH = 7.4) 2.0332007 
Log P 2.0332007  Molar Refractivity 41.1289 cm3
Polarizability 15.149217 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)
Melting Point
45 - 50°C expand Show data source
45-50 °C expand Show data source
46-48°C expand Show data source
Hydrophobicity(logP)
1.609 expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
Toxic/Harmful 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
UN2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
9-26-36/37 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
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-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
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H5ClN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 705918 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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