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5398-27-6 molecular structure
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2,6-diiodo-4-nitroaniline

ChemBase ID: 52388
Molecular Formular: C6H4I2N2O2
Molecular Mass: 389.9171
Monoisotopic Mass: 389.83622338
SMILES and InChIs

SMILES:
Nc1c(cc(cc1I)[N+](=O)[O-])I
Canonical SMILES:
[O-][N+](=O)c1cc(I)c(c(c1)I)N
InChI:
InChI=1S/C6H4I2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
InChIKey:
YPVYMWQYENWFAT-UHFFFAOYSA-N

Cite this record

CBID:52388 http://www.chembase.cn/molecule-52388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-diiodo-4-nitroaniline
IUPAC Traditional name
2,6-diiodo-4-nitroaniline
Synonyms
2,6-Diiodo-4-nitroaniline
2,6-Diiodo-4-nitroaniline
2,6-DIIODO-4-NITROANILIINE
2,6-二碘-4-硝基苯胺
CAS Number
5398-27-6
EC Number
226-429-5
MDL Number
MFCD00007683
PubChem SID
24893383
162057151
PubChem CID
79386

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.602857  H Acceptors
H Donor LogD (pH = 5.5) 2.9421923 
LogD (pH = 7.4) 2.942193  Log P 2.942193 
Molar Refractivity 63.8039 cm3 Polarizability 24.326246 Å3
Polar Surface Area 69.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
243-245°C expand Show data source
251°C expand Show data source
251-253 °C(lit.) expand Show data source
Storage Warning
IRRITANT 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
false 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
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
I2C6H2(NO2)NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210040 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D123706 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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