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162358-07-8 molecular structure
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1-(2-iodoethyl)-4-octylbenzene

ChemBase ID: 175826
Molecular Formular: C16H25I
Molecular Mass: 344.27417
Monoisotopic Mass: 344.1000988
SMILES and InChIs

SMILES:
c1(ccc(cc1)CCCCCCCC)CCI
Canonical SMILES:
CCCCCCCCc1ccc(cc1)CCI
InChI:
InChI=1S/C16H25I/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-14-17/h9-12H,2-8,13-14H2,1H3
InChIKey:
YURZVKRFVMTWMC-UHFFFAOYSA-N

Cite this record

CBID:175826 http://www.chembase.cn/molecule-175826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-iodoethyl)-4-octylbenzene
IUPAC Traditional name
1-(2-iodoethyl)-4-octylbenzene
Synonyms
1-(2-Iodoethyl)-4-octyl-benzene
2-(4-Octylphenyl)-1-iodoethane
CAS Number
162358-07-8
PubChem SID
164231736
PubChem CID
10545362

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC O293850 external link Add to cart
PubChem 10545362 external link
Data Source Data ID Price
TRC
O293850 external link Add to cart Please log in.
Data Source Data ID
PubChem 10545362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.090324  LogD (pH = 7.4) 7.090324 
Log P 7.090324  Molar Refractivity 86.1603 cm3
Polarizability 33.358162 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)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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