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7745-92-8 molecular structure
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2-iodo-1-methyl-4-nitrobenzene

ChemBase ID: 52465
Molecular Formular: C7H6INO2
Molecular Mass: 263.03251
Monoisotopic Mass: 262.94432644
SMILES and InChIs

SMILES:
c1(c(cc(cc1)[N+](=O)[O-])I)C
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)I)C
InChI:
InChI=1S/C7H6INO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
InChIKey:
BUQSRXQJUZTIEW-UHFFFAOYSA-N

Cite this record

CBID:52465 http://www.chembase.cn/molecule-52465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-1-methyl-4-nitrobenzene
IUPAC Traditional name
2-iodo-1-methyl-4-nitrobenzene
Synonyms
2-Iodo-4-nitrotoluene
2-Iodo-1-methyl-4-nitrobenzene
2-Iodo-4-nitrotoluene
2-碘-4-硝基甲苯
CAS Number
7745-92-8
EC Number
231-808-3
MDL Number
MFCD00024329
PubChem SID
162057228
PubChem CID
82188

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3555958  LogD (pH = 7.4) 3.3555958 
Log P 3.3555958  Molar Refractivity 50.7822 cm3
Polarizability 19.287754 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52-54°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
Light Sensitive 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210550 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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