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3395-03-7 molecular structure
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1,2-dimethoxy-4,5-dinitrobenzene

ChemBase ID: 85340
Molecular Formular: C8H8N2O6
Molecular Mass: 228.15892
Monoisotopic Mass: 228.03823599
SMILES and InChIs

SMILES:
[N+](=O)(c1c(cc(c(c1)OC)OC)[N+](=O)[O-])[O-]
Canonical SMILES:
COc1cc([N+](=O)[O-])c(cc1OC)[N+](=O)[O-]
InChI:
InChI=1S/C8H8N2O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3
InChIKey:
WFDHPWTYKOAFBJ-UHFFFAOYSA-N

Cite this record

CBID:85340 http://www.chembase.cn/molecule-85340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dimethoxy-4,5-dinitrobenzene
IUPAC Traditional name
1,2-dimethoxy-4,5-dinitrobenzene
Synonyms
4,5-Dinitrocatechol dimethyl ether
1,2-Dimethoxy-4,5-dinitrobenzene
1,2-Dimethoxy-4,5-dinitrobenzene
1,2-二甲氧基-4-二硝基苯
CAS Number
3395-03-7
EC Number
000-000-0
MDL Number
MFCD00082695
Beilstein Number
2055812
PubChem SID
162072456
PubChem CID
222989

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5378717  LogD (pH = 7.4) 1.5378717 
Log P 1.5378717  Molar Refractivity 51.6254 cm3
Polarizability 19.3675 Å3 Polar Surface Area 104.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 19.41764 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131-134°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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