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56404-21-8 molecular structure
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1-iodo-2,4-dimethyl-3-nitrobenzene

ChemBase ID: 797992
Molecular Formular: C8H8INO2
Molecular Mass: 277.05909
Monoisotopic Mass: 276.9599765
SMILES and InChIs

SMILES:
c1(c(c(c(cc1)C)[N+](=O)[O-])C)I
Canonical SMILES:
[O-][N+](=O)c1c(C)ccc(c1C)I
InChI:
InChI=1S/C8H8INO2/c1-5-3-4-7(9)6(2)8(5)10(11)12/h3-4H,1-2H3
InChIKey:
BIACWLGCCVBYNE-UHFFFAOYSA-N

Cite this record

CBID:797992 http://www.chembase.cn/molecule-797992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-2,4-dimethyl-3-nitrobenzene
IUPAC Traditional name
1-iodo-2,4-dimethyl-3-nitrobenzene
Synonyms
1-Iodo-2,4-dimethyl-3-nitro-benzene
CAS Number
56404-21-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10212 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10212 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8690174  LogD (pH = 7.4) 3.8690174 
Log P 3.8690174  Molar Refractivity 55.8234 cm3
Polarizability 21.014599 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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