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22633-44-9 molecular structure
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[3-(bromomethyl)oxetan-3-yl]methanol

ChemBase ID: 61708
Molecular Formular: C5H9BrO2
Molecular Mass: 181.02776
Monoisotopic Mass: 179.97859153
SMILES and InChIs

SMILES:
C(O)C1(COC1)CBr
Canonical SMILES:
OCC1(CBr)COC1
InChI:
InChI=1S/C5H9BrO2/c6-1-5(2-7)3-8-4-5/h7H,1-4H2
InChIKey:
SESXZSLSTRITGO-UHFFFAOYSA-N

Cite this record

CBID:61708 http://www.chembase.cn/molecule-61708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(bromomethyl)oxetan-3-yl]methanol
IUPAC Traditional name
[3-(bromomethyl)oxetan-3-yl]methanol
Synonyms
[3-(Bromomethyl)-3-oxetanyl]methanol
(3-(Bromomethyl)oxetan-3-yl)methanol
3-Bromomethyl-3-oxetanemethanol
[3-(Bromomethyl)oxetan-3-yl]methanol
(3-Bromomethyloxetan-3-yl)methanol
3-(Bromomethyl)-3-(hydroxymethyl)oxetane
CAS Number
22633-44-9
MDL Number
MFCD09800598
PubChem SID
162027449
PubChem CID
529264

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.942215  H Acceptors
H Donor LogD (pH = 5.5) -0.03679582 
LogD (pH = 7.4) -0.036795836  Log P -0.03679582 
Molar Refractivity 34.2521 cm3 Polarizability 13.478091 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
242°C expand Show data source
242.4°C expand Show data source
242°C expand Show data source
Flash Point
100°C expand Show data source
100°C(212°F) expand Show data source
Density
1.598 expand Show data source
Hydrophobicity(logP)
-0.809 expand Show data source
Storage Warning
Corrosive/Harmful/Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C5H9BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L500208 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Sales restrictions may apply.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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