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112823-30-0 molecular structure
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3-(iodomethyl)-3-methyloxetane

ChemBase ID: 44141
Molecular Formular: C5H9IO
Molecular Mass: 212.02883
Monoisotopic Mass: 211.96981291
SMILES and InChIs

SMILES:
C1(COC1)(CI)C
Canonical SMILES:
ICC1(C)COC1
InChI:
InChI=1S/C5H9IO/c1-5(2-6)3-7-4-5/h2-4H2,1H3
InChIKey:
UAYNHSVKPDQASH-UHFFFAOYSA-N

Cite this record

CBID:44141 http://www.chembase.cn/molecule-44141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(iodomethyl)-3-methyloxetane
IUPAC Traditional name
3-(iodomethyl)-3-methyloxetane
Synonyms
3-(Iodomethyl)-3-methyloxetane
3-Iodomethyl-3-methyl-oxetane
CAS Number
112823-30-0
MDL Number
MFCD11553032
PubChem SID
162048904
PubChem CID
13778344

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6742531  LogD (pH = 7.4) 1.6742531 
Log P 1.6742531  Molar Refractivity 37.7261 cm3
Polarizability 15.066798 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Hydrophobicity(logP)
1.418 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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