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5832-44-0 molecular structure
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4-methyl-3-nitropyridine

ChemBase ID: 22225
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
[N+](=O)(c1c(ccnc1)C)[O-]
Canonical SMILES:
[O-][N+](=O)c1cnccc1C
InChI:
InChI=1S/C6H6N2O2/c1-5-2-3-7-4-6(5)8(9)10/h2-4H,1H3
InChIKey:
JLNRJMGYBKMDGI-UHFFFAOYSA-N

Cite this record

CBID:22225 http://www.chembase.cn/molecule-22225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-3-nitropyridine
IUPAC Traditional name
4-methyl-3-nitropyridine
Synonyms
4-Methyl-3-nitropyridine
4-Methyl-3-nitropyridine
4-甲基-3-硝基吡啶
3-硝基-4-甲基吡啶
CAS Number
5832-44-0
MDL Number
MFCD00051829
Beilstein Number
118796
PubChem SID
24877898
160985532
PubChem CID
521828

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2089516  LogD (pH = 7.4) 1.2089787 
Log P 1.208979  Molar Refractivity 35.2628 cm3
Polarizability 13.106691 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
18-22°C expand Show data source
18-22°C expand Show data source
24-28 °C expand Show data source
24-28°C expand Show data source
Boiling Point
238 °C expand Show data source
238°C expand Show data source
76-77°C/1mm expand Show data source
Flash Point
108 °C expand Show data source
108°C expand Show data source
108°C(226°F) expand Show data source
226.4 °F expand Show data source
Density
1.228 expand Show data source
1.228 g/mL at 25 °C expand Show data source
1.23 expand Show data source
Refractive Index
1.5420 expand Show data source
1.5460 expand Show data source
1.549 expand Show data source
n20/D 1.549 expand Show data source
Storage Warning
Harmful expand Show data source
TOXIC expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2810 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
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
22-37/38-41 expand Show data source
Safety Statements
26-36/37 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
GHS06 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
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
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 - 532592 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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