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916516-91-1 molecular structure
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4-bromo-2-chloro-1-(2-iodoethyl)benzene

ChemBase ID: 162792
Molecular Formular: C8H7BrClI
Molecular Mass: 345.40265
Monoisotopic Mass: 343.8464379
SMILES and InChIs

SMILES:
c1c(ccc(c1Cl)CCI)Br
Canonical SMILES:
ICCc1ccc(cc1Cl)Br
InChI:
InChI=1S/C8H7BrClI/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3-4H2
InChIKey:
FYOIKHJHYDLNJY-UHFFFAOYSA-N

Cite this record

CBID:162792 http://www.chembase.cn/molecule-162792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-chloro-1-(2-iodoethyl)benzene
IUPAC Traditional name
4-bromo-2-chloro-1-(2-iodoethyl)benzene
Synonyms
4-Bromo-2-chloro-1-(2-iodoethyl)-benzene
2-(4-Bromo-2-chlorophenyl)ethyl Iodide
CAS Number
916516-91-1
PubChem SID
162256927
PubChem CID
46202561

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B682240 external link Add to cart
PubChem 46202561 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 46202561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8377194  LogD (pH = 7.4) 4.8377194 
Log P 4.8377194  Molar Refractivity 61.3397 cm3
Polarizability 23.904951 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)
Solubility
Dichloromethane expand Show data source
Apperance
Pink 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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