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906352-70-3 molecular structure
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4-(2-iodophenoxy)oxane

ChemBase ID: 101339
Molecular Formular: C11H13IO2
Molecular Mass: 304.12419
Monoisotopic Mass: 303.99602766
SMILES and InChIs

SMILES:
c1(OC2CCOCC2)c(I)cccc1
Canonical SMILES:
Ic1ccccc1OC1CCOCC1
InChI:
InChI=1S/C11H13IO2/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h1-4,9H,5-8H2
InChIKey:
ADTBIBCNKWWYRD-UHFFFAOYSA-N

Cite this record

CBID:101339 http://www.chembase.cn/molecule-101339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-iodophenoxy)oxane
IUPAC Traditional name
4-(2-iodophenoxy)oxane
Synonyms
4-(2-iodophenoxy)tetrahydropyran
CAS Number
906352-70-3
MDL Number
MFCD09064961
PubChem SID
162087948
PubChem CID
21981312

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 21981312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7057052  LogD (pH = 7.4) 2.7057052 
Log P 2.7057052  Molar Refractivity 64.3592 cm3
Polarizability 25.324389 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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