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119-23-3 molecular structure
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1,4-diethoxy-2-nitrobenzene

ChemBase ID: 109240
Molecular Formular: C10H13NO4
Molecular Mass: 211.21452
Monoisotopic Mass: 211.0844579
SMILES and InChIs

SMILES:
CCOc1ccc(OCC)c(c1)[N+](=O)[O-]
Canonical SMILES:
CCOc1ccc(c(c1)[N+](=O)[O-])OCC
InChI:
InChI=1S/C10H13NO4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3
InChIKey:
AUCRWWWSFGZHBK-UHFFFAOYSA-N

Cite this record

CBID:109240 http://www.chembase.cn/molecule-109240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diethoxy-2-nitrobenzene
IUPAC Traditional name
1,4-diethoxy-2-nitrobenzene
Synonyms
1-NITRO-2,5-DIETHOXYBENZENE
2,5-Diethoxynitrobenzene
2,5-二乙氧基硝基苯
CAS Number
119-23-3
EC Number
204-308-8
MDL Number
MFCD00007100
PubChem SID
162094757
PubChem CID
67064

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67064 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3115034  LogD (pH = 7.4) 2.3115034 
Log P 2.3115034  Molar Refractivity 55.8063 cm3
Polarizability 20.955915 Å3 Polar Surface Area 64.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-51 °C(lit.) expand Show data source
Boiling Point
169 °C/13 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(C2H5O)2C6H3NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210316 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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