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837-64-9 molecular structure
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N,N-diethyl-2,4-dinitroaniline

ChemBase ID: 83759
Molecular Formular: C10H13N3O4
Molecular Mass: 239.22792
Monoisotopic Mass: 239.09060591
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(ccc1N(CC)CC)[N+](=O)[O-])[O-]
Canonical SMILES:
CCN(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC
InChI:
InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3
InChIKey:
RAYYZJTYTUPECK-UHFFFAOYSA-N

Cite this record

CBID:83759 http://www.chembase.cn/molecule-83759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-2,4-dinitroaniline
IUPAC Traditional name
N,N-diethyl-2,4-dinitroaniline
Synonyms
N1,N1-diethyl-2,4-dinitroaniline
2,4-DINITRO-N,N-DIETHYLANILINE
CAS Number
837-64-9
MDL Number
MFCD00047701
PubChem SID
162070876
PubChem CID
70045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70045 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6748738  LogD (pH = 7.4) 2.674874 
Log P 2.674874  Molar Refractivity 64.6332 cm3
Polarizability 22.661047 Å3 Polar Surface Area 94.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05204784 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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