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6960-20-9 molecular structure
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3-methyl-5-nitropyridine

ChemBase ID: 87606
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
n1cc(cc(c1)[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1cc(C)cnc1
InChI:
InChI=1S/C6H6N2O2/c1-5-2-6(8(9)10)4-7-3-5/h2-4H,1H3
InChIKey:
OQWXZZCTJZOSGH-UHFFFAOYSA-N

Cite this record

CBID:87606 http://www.chembase.cn/molecule-87606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5-nitropyridine
IUPAC Traditional name
3-methyl-5-nitropyridine
Synonyms
3-Methyl-5-nitropyridine 96%
5-Nitro-3-picoline
3-Methyl-5-nitropyridine
3-METHYL-5-NITROPYRIDINE
5-硝基-3-甲基吡啶
3-甲基-5-硝基吡啶
CAS Number
6960-20-9
MDL Number
MFCD04114214
PubChem SID
162074646
PubChem CID
250373

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2089747  LogD (pH = 7.4) 1.2089789 
Log P 1.208979  Molar Refractivity 35.2628 cm3
Polarizability 13.107047 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
93°C expand Show data source
94-98°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
22-41-43-52 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37-39 expand Show data source
TSCA Listed
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
H302-H317-H318 expand Show data source
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Purity
≥96.0% expand Show data source
≥96.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 690996 external link
Packaging
1 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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