1-[3,5-bis(benzyloxy)phenyl]-2-bromoethan-1-one

• ChemBase ID: 162846
• Molecular Formular: C22H19BrO3
• Molecular Mass: 411.28846
• Monoisotopic Mass: 410.05175647
• SMILES: c1c(cc(cc1C(=O)CBr)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: BrCC(=O)c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1
• InChI: InChI=1S/C22H19BrO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18/h1-13H,14-16H2
• InChIKey: JIQMOQSQAVBFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(benzyloxy)phenyl]-2-bromoethan-1-one
• IUPAC Traditional name: 1-[3,5-bis(benzyloxy)phenyl]-2-bromoethanone
• Synonyms: 1-[3,5-Bis(phenylmethoxy)phenyl]-2-bromo-ethanone; 3',5'-Bis(benzyloxy)-2-bromo-acetophenone; 2-Bromo-3',5'-dibenzyloxyacetphenone

Database IDs

• CAS Number: 28924-18-7
• PubChem SID: 162256981
• PubChem CID: 120097

CALCULATED PROPERTIES

• Acid pKa: 15.208287
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3873363
• LogD (pH = 7.4): 5.3873363
• Log P: 5.3873363
• Molar Refractivity: 106.3491 cm^3
• Polarizability: 40.863445 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 84-86°C