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932-88-7 molecular structure
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(2-iodoethynyl)benzene

ChemBase ID: 143452
Molecular Formular: C8H5I
Molecular Mass: 228.02977
Monoisotopic Mass: 227.94359816
SMILES and InChIs

SMILES:
c1ccc(cc1)C#CI
Canonical SMILES:
IC#Cc1ccccc1
InChI:
InChI=1S/C8H5I/c9-7-6-8-4-2-1-3-5-8/h1-5H
InChIKey:
VOHWEKIUKSUIDT-UHFFFAOYSA-N

Cite this record

CBID:143452 http://www.chembase.cn/molecule-143452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-iodoethynyl)benzene
IUPAC Traditional name
(2-iodoethynyl)benzene
Synonyms
1-Iodo-2-phenylacetylene
1-Iodo-2-phenylethyne
Phenylethynyl iodide
(Iodoethynyl)benzene
CAS Number
932-88-7
MDL Number
MFCD00457145
Beilstein Number
1905735
PubChem SID
162237671
PubChem CID
99382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
728268 external link Add to cart Please log in.
Data Source Data ID
PubChem 99382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4518  LogD (pH = 7.4) 3.4518 
Log P 3.4518  Molar Refractivity 43.5935 cm3
Polarizability 17.908644 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DA3400000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319-H332 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C8H5I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 728268 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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