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5446-05-9 molecular structure
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4-chloro-1-iodo-2-nitrobenzene

ChemBase ID: 257638
Molecular Formular: C6H3ClINO2
Molecular Mass: 283.45099
Monoisotopic Mass: 282.88970402
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(ccc1I)Cl)[O-]
Canonical SMILES:
Clc1ccc(c(c1)[N+](=O)[O-])I
InChI:
InChI=1S/C6H3ClINO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
InChIKey:
ZLQFWQOAQQBLLZ-UHFFFAOYSA-N

Cite this record

CBID:257638 http://www.chembase.cn/molecule-257638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-iodo-2-nitrobenzene
IUPAC Traditional name
4-chloro-1-iodo-2-nitrobenzene
Synonyms
4-chloro-1-iodo-2-nitrobenzene
CAS Number
5446-05-9
MDL Number
MFCD11226294
PubChem SID
164313548
PubChem CID
226566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-39729 external link Add to cart Please log in.
Data Source Data ID
PubChem 226566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 3.4462192  Molar Refractivity 51.55 cm3
Polarizability 19.585943 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 3.4462192  LogD (pH = 7.4) 3.4462192 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
63 - 65°C expand Show data source
Hydrophobicity(logP)
3.721 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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