2-bromopropane-1,3-diol

• ChemBase ID: 163033
• Molecular Formular: C3H7BrO2
• Molecular Mass: 154.99048
• Monoisotopic Mass: 153.96294146
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopropane-1,3-diol
• IUPAC Traditional name: 2-bromopropane-1,3-diol
• Synonyms: Glycerol β-Bromohydrin; 2-Bromo-1,3-propanediol

Database IDs

• CAS Number: 4704-87-4
• PubChem SID: 162257168
• PubChem CID: 10219554

CALCULATED PROPERTIES

• Acid pKa: 14.142721
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.29892692
• LogD (pH = 7.4): -0.29892698
• Log P: -0.2989269
• Molar Refractivity: 26.5506 cm^3
• Polarizability: 10.553619 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -86?C Freezer

DETAILS

Toronto Research Chemicals - B686665

Used for isolating bases by means of Reinecke's salt.

REFERENCES

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