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79476-53-2 molecular structure
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[2-(2,6-dinitrophenyl)ethenyl]dimethylamine

ChemBase ID: 151651
Molecular Formular: C10H11N3O4
Molecular Mass: 237.21204
Monoisotopic Mass: 237.07495585
SMILES and InChIs

SMILES:
CN(C)/C=C/c1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
CN(/C=C/c1c(cccc1[N+](=O)[O-])[N+](=O)[O-])C
InChI:
InChI=1S/C10H11N3O4/c1-11(2)7-6-8-9(12(14)15)4-3-5-10(8)13(16)17/h3-7H,1-2H3
InChIKey:
FTGPISCZYQYHPV-UHFFFAOYSA-N

Cite this record

CBID:151651 http://www.chembase.cn/molecule-151651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(2,6-dinitrophenyl)ethenyl]dimethylamine
IUPAC Traditional name
[2-(2,6-dinitrophenyl)ethenyl]dimethylamine
Synonyms
(N,N-Dimethylamino)ethenyl-2,6-dinitrobenzene
(N,N-二甲氨基)乙烯基-2,6-二硝苯
CAS Number
79476-53-2
MDL Number
MFCD03427280
PubChem SID
162245801
PubChem CID
5853650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
566349 external link Add to cart Please log in.
Data Source Data ID
PubChem 5853650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9284153  LogD (pH = 7.4) 2.0943944 
Log P 2.177951  Molar Refractivity 64.0982 cm3
Polarizability 22.477839 Å3 Polar Surface Area 94.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-97 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
Linear Formula
(O2N)2C6H3CH=CHN(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 566349 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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