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23399-70-4 molecular structure
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4-chloro-1-iodo-2-methylbenzene

ChemBase ID: 7198
Molecular Formular: C7H6ClI
Molecular Mass: 252.48001
Monoisotopic Mass: 251.92027587
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Cl)C)I
Canonical SMILES:
Clc1ccc(c(c1)C)I
InChI:
InChI=1S/C7H6ClI/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey:
ZZNUQVQAJVZRKW-UHFFFAOYSA-N

Cite this record

CBID:7198 http://www.chembase.cn/molecule-7198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-iodo-2-methylbenzene
IUPAC Traditional name
4-chloro-1-iodo-2-methylbenzene
Synonyms
5-Chloro-2-iodotoluene
4-Chloro-2-methyliodobenzene
4-Chloro-1-iodo-2-methylbenzene
5-Chloro-2-iodotoluene
4-chloro-1-iodo-2-methylbenzene
5-氯-2-碘甲苯
CAS Number
23399-70-4
MDL Number
MFCD00060665
PubChem SID
160970505
PubChem CID
2735744

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.019656  LogD (pH = 7.4) 4.019656 
Log P 4.019656  Molar Refractivity 49.2665 cm3
Polarizability 19.158918 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
118°C/20mm expand Show data source
120-122°C/15mm expand Show data source
120-122°C/15mm expand Show data source
Density
1.82 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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