1-[3-(benzyloxy)-4-methoxyphenyl]-2-bromoethan-1-one

• ChemBase ID: 161808
• Molecular Formular: C16H15BrO3
• Molecular Mass: 335.1925
• Monoisotopic Mass: 334.02045634
• SMILES: c1(c(ccc(c1)C(=O)CBr)OC)OCc1ccccc1
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)OCc1ccccc1)OC
• InChI: InChI=1S/C16H15BrO3/c1-19-15-8-7-13(14(18)10-17)9-16(15)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
• InChIKey: CZXPTBNNKAOXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)-4-methoxyphenyl]-2-bromoethan-1-one
• IUPAC Traditional name: 1-[3-(benzyloxy)-4-methoxyphenyl]-2-bromoethanone
• Synonyms: 2-Bromo-1-[3-methoxy-4-(phenylmethoxy)phenyl]ethanone; 4'-(Benzyloxy)-2-bromo-3'-methoxy-acetophenone; 4-(Benzyloxy)-3-methoxyphenacyl Bromide

Database IDs

• CAS Number: 1835-12-7
• PubChem SID: 162255943
• PubChem CID: 13891512

CALCULATED PROPERTIES

• Acid pKa: 15.545791
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.662863
• LogD (pH = 7.4): 3.662863
• Log P: 3.662863
• Molar Refractivity: 81.7365 cm^3
• Polarizability: 31.343916 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate,
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B286520

Intermediate in the preparation of Epinephrine metabolites

REFERENCES

• Fujii, T., et al.: Chem. Pharm. Bull., 35, 3628 (1987)