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74534-15-9 molecular structure
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1-chloro-2-iodo-4-nitrobenzene

ChemBase ID: 50982
Molecular Formular: C6H3ClINO2
Molecular Mass: 283.45099
Monoisotopic Mass: 282.88970402
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1)Cl)I)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)I)Cl
InChI:
InChI=1S/C6H3ClINO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
InChIKey:
LOQLBMYYBHCMJJ-UHFFFAOYSA-N

Cite this record

CBID:50982 http://www.chembase.cn/molecule-50982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-iodo-4-nitrobenzene
IUPAC Traditional name
1-chloro-2-iodo-4-nitrobenzene
Synonyms
1-Chloro-2-iodo-4-nitrobenzene
4-Chloro-3-iodonitrobenzene
1-Chloro-2-iodo-4-nitrobenzene
CAS Number
74534-15-9
MDL Number
MFCD11521301
PubChem SID
162055745
PubChem CID
312714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 312714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4462192  LogD (pH = 7.4) 3.4462192 
Log P 3.4462192  Molar Refractivity 51.55 cm3
Polarizability 19.593554 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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