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1346598-67-1 molecular structure
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2-bromo(1,1,3,3-2H4)propane-1,3-diol

ChemBase ID: 163034
Molecular Formular: C3H7BrO2
Molecular Mass: 154.99048
Monoisotopic Mass: 153.96294146
SMILES and InChIs

SMILES:
OCC(CO)Br
Canonical SMILES:
OCC(CO)Br
InChI:
InChI=1S/C3H7BrO2/c4-3(1-5)2-6/h3,5-6H,1-2H2
InChIKey:
HULFLYYUFHXCLJ-UHFFFAOYSA-N

Cite this record

CBID:163034 http://www.chembase.cn/molecule-163034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo(1,1,3,3-2H4)propane-1,3-diol
IUPAC Traditional name
2-bromo(1,1,3,3-2H4)propane-1,3-diol
Synonyms
Glycerol β-Bromohydrin-d4
2-Bromo-1,3-propanediol-d4
CAS Number
1346598-67-1
PubChem SID
162257169
PubChem CID
71314276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B686667 external link Add to cart
PubChem 71314276 external link
Data Source Data ID Price
TRC
B686667 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.142721  H Acceptors
H Donor LogD (pH = 5.5) -0.29892692 
LogD (pH = 7.4) -0.29892698  Log P -0.2989269 
Molar Refractivity 26.5506 cm3 Polarizability 10.55258 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Pale Yellow Low Melting Solid expand Show data source
Storage Condition
-86?C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B686667 external link
Labelled 2-Bromo-1,3-propanediol (B686665). Used for isolating bases by means of Reinecke's salt.

REFERENCES

REFERENCES

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  • • Dudley, H., et al.: Biochem. J., 27, 157 (1933)
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PATENTS

PATENTS

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INTERNET

INTERNET

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