1-[4-(benzyloxy)phenyl]-2-bromopropan-1-one

• ChemBase ID: 56197
• Molecular Formular: C16H15BrO2
• Molecular Mass: 319.1931
• Monoisotopic Mass: 318.02554172
• SMILES: O(Cc1ccccc1)c1ccc(cc1)C(=O)C(C)Br
• Canonical SMILES: CC(C(=O)c1ccc(cc1)OCc1ccccc1)Br
• InChI: InChI=1S/C16H15BrO2/c1-12(17)16(18)14-7-9-15(10-8-14)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
• InChIKey: LSQLSCUJBXFBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)phenyl]-2-bromopropan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)phenyl]-2-bromopropan-1-one
• Synonyms: 1-[4-(Benzyloxy)phenyl]-2-bromopropan-1-one; 2-Bromo-1-[4-(phenylmethoxy)phenyl]-1-propanone; 1-(4-Benzyloxyphenyl)-2-bromopropan-1-one; 2-Bromo-1-(4-benzyloxyphenyl)-1-propanone; NSC 321048; p-Benzyloxy-α-bromopropiophenone; 4'-(Benzyloxy)-2-bromopropiophenone; 1-(4-(benzyloxy)phenyl)-2-bromopropan-1-one α-bromo-α-methyl-4-benzyloxy-acetophenone

Database IDs

• CAS Number: 35081-45-9
• MDL Number: MFCD00017862
• PubChem SID: 162060960
• PubChem CID: 100040

CALCULATED PROPERTIES

• Acid pKa: 16.098808
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3892984
• LogD (pH = 7.4): 4.3892984
• Log P: 4.3892984
• Molar Refractivity: 79.7672 cm^3
• Polarizability: 30.623287 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - B285590

4'-(Benzyloxy)-2-bromopropiophenone is an intermediate in the preparation of Bazedoxifene acetate (B129250).

REFERENCES

• Mahon, W., et al.: J. Pharmacol. Exp. Ther., 156, 178 (1967)
• Viswanathan, C., et al.: Bioorg. Med. Chem. Lett., 15, 3532 (1967)
• Viswanathan, C.L, et al.: Bioorg. Med. Chem., 14, 6581 (1967)