4-bromo-2-methylbutan-2-ol

• ChemBase ID: 162951
• Molecular Formular: C5H11BrO
• Molecular Mass: 167.04424
• Monoisotopic Mass: 165.99932697
• SMILES: OC(CCBr)(C)C
• Canonical SMILES: BrCCC(O)(C)C
• InChI: InChI=1S/C5H11BrO/c1-5(2,7)3-4-6/h7H,3-4H2,1-2H3
• InChIKey: RBFVGQWGOARJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylbutan-2-ol
• IUPAC Traditional name: 4-bromo-2-methylbutan-2-ol
• Synonyms: 4-Bromo-2-hydroxy-2-methylbutane; 4-Bromo-2-methyl-2-butanol; 4-Bromo-2-methylbutan-2-ol

Database IDs

• CAS Number: 35979-69-2
• PubChem SID: 162257086
• PubChem CID: 10607172

CALCULATED PROPERTIES

• Acid pKa: 15.368204
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0885195
• LogD (pH = 7.4): 1.0885195
• Log P: 1.0885195
• Molar Refractivity: 34.5105 cm^3
• Polarizability: 13.363414 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B685265

4-Bromo-2-methyl-2-butanol is a brominated tertiary alcohol used as a reagent in the preparation of vitamin D3 analogues.

REFERENCES

• Bogoslovskii, N.A. et al.: Zhur. Obsch. Khim., 48, 908 (1978)