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151417-38-8 molecular structure
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1,3,5-tris(4-iodophenyl)benzene

ChemBase ID: 142541
Molecular Formular: C24H15I3
Molecular Mass: 684.08931
Monoisotopic Mass: 683.83079448
SMILES and InChIs

SMILES:
c1cc(ccc1c1cc(cc(c1)c1ccc(cc1)I)c1ccc(cc1)I)I
Canonical SMILES:
Ic1ccc(cc1)c1cc(cc(c1)c1ccc(cc1)I)c1ccc(cc1)I
InChI:
InChI=1S/C24H15I3/c25-22-7-1-16(2-8-22)19-13-20(17-3-9-23(26)10-4-17)15-21(14-19)18-5-11-24(27)12-6-18/h1-15H
InChIKey:
KGLWDSJGGFTHHD-UHFFFAOYSA-N

Cite this record

CBID:142541 http://www.chembase.cn/molecule-142541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-tris(4-iodophenyl)benzene
IUPAC Traditional name
1,3,5-tris(4-iodophenyl)benzene
Synonyms
1,3,5-Tris(4-iodophenyl)benzene
1,3,5-三(4-碘苯基)苯
CAS Number
151417-38-8
MDL Number
MFCD07369795
PubChem SID
162236769
24884206
PubChem CID
10842293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
656453 external link Add to cart Please log in.
Data Source Data ID
PubChem 10842293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.701756  LogD (pH = 7.4) 9.701756 
Log P 9.701756  Molar Refractivity 141.5541 cm3
Polarizability 58.060562 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
254-260 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
Empirical Formula (Hill Notation)
C24H15I3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 656453 external link
Application
Building block in a synthesis of C3-symmetric nano-sized polyaromatics1 and molecular propellers.2
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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