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606-20-2 molecular structure
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2-methyl-1,3-dinitrobenzene

ChemBase ID: 78173
Molecular Formular: C7H6N2O4
Molecular Mass: 182.13354
Monoisotopic Mass: 182.03275668
SMILES and InChIs

SMILES:
[N+](=O)(c1cccc(c1C)[N+](=O)[O-])[O-]
Canonical SMILES:
Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
InChIKey:
XTRDKALNCIHHNI-UHFFFAOYSA-N

Cite this record

CBID:78173 http://www.chembase.cn/molecule-78173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1,3-dinitrobenzene
IUPAC Traditional name
rcra waste number U106
2,6-dinitrotoluene
Synonyms
2,6-Dinitrotoluene
2-Methyl-1,3-dinitrobenzene
1,3-Dinitro-2-methylbenzene
2,6-Dinitrotoluene 99%
2,6-二硝基甲苯
CAS Number
606-20-2
EC Number
210-106-0
MDL Number
MFCD00007158
Beilstein Number
2052046
PubChem SID
24869587
162042987
24893591
PubChem CID
11813

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3666356  LogD (pH = 7.4) 2.3666356 
Log P 2.3666356  Molar Refractivity 43.7402 cm3
Polarizability 15.973326 Å3 Polar Surface Area 86.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-61 °C(lit.) expand Show data source
56-61°C expand Show data source
58-65°C expand Show data source
Boiling Point
285°C expand Show data source
285°C expand Show data source
Flash Point
206 °C expand Show data source
206.7°C expand Show data source
207°C(404°F) expand Show data source
402.8 °F expand Show data source
Storage Warning
Toxic expand Show data source
RTECS
XT1925000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3454 expand Show data source
UN3454 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
2 expand Show data source
II expand Show data source
Risk Statements
45-23/24/25-48/22-52/53-62-68 expand Show data source
45-23/24/25-48/22-62-68-52/53 expand Show data source
Safety Statements
53-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H341-H350-H361f-H373-H412 expand Show data source
H301-H311-H331-H350-H341-H361-H373-H412 expand Show data source
GHS Precautionary statements
P201-P261-P273-P280-P301 + P310-P311 expand Show data source
P260-P301+P310-P361-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3454 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Linear Formula
CH3C6H3(NO2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D200603 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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