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618-71-3 molecular structure
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ethyl 3,5-dinitrobenzoate

ChemBase ID: 149984
Molecular Formular: C9H8N2O6
Molecular Mass: 240.16962
Monoisotopic Mass: 240.03823599
SMILES and InChIs

SMILES:
CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3
InChIKey:
IBQREHJPMPCXQA-UHFFFAOYSA-N

Cite this record

CBID:149984 http://www.chembase.cn/molecule-149984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3,5-dinitrobenzoate
IUPAC Traditional name
ethyl 3,5-dinitrobenzoate
Synonyms
Ethyl 3,5-dinitrobenzoate
3,5-Dinitrobenzoic acid ethyl ester
3,5-二硝基苯甲酸乙酯
CAS Number
618-71-3
EC Number
210-559-4
MDL Number
MFCD00007232
Beilstein Number
1995473
PubChem SID
162244146
24858180
PubChem CID
69255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.474112  H Acceptors
H Donor LogD (pH = 5.5) 2.213499 
LogD (pH = 7.4) 2.213499  Log P 2.213499 
Molar Refractivity 55.4729 cm3 Polarizability 20.574602 Å3
Polar Surface Area 112.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
91-92°C expand Show data source
94-95 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
(O2N)2C6H3CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 301337 external link
Packaging
250 g in poly bottle
50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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