3-(acetyloxy)-5-(2-bromoacetyl)phenyl acetate

• ChemBase ID: 162844
• Molecular Formular: C12H11BrO5
• Molecular Mass: 315.11674
• Monoisotopic Mass: 313.97898545
• SMILES: c1c(cc(cc1C(=O)CBr)OC(=O)C)OC(=O)C
• Canonical SMILES: BrCC(=O)c1cc(OC(=O)C)cc(c1)OC(=O)C
• InChI: InChI=1S/C12H11BrO5/c1-7(14)17-10-3-9(12(16)6-13)4-11(5-10)18-8(2)15/h3-5H,6H2,1-2H3
• InChIKey: GXTZIQJXSCEEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-5-(2-bromoacetyl)phenyl acetate
• IUPAC Traditional name: 3-(acetyloxy)-5-(2-bromoacetyl)phenyl acetate
• Synonyms: 1-[3,5-Bis(acetyloxy)phenyl]-2-bromo-ethanone; 3',5'-Diacetoxy-2-bromoacetophenone; 2-Bromo-3',5'-diacetyloxyacetphenone

Database IDs

• CAS Number: 36763-39-0
• PubChem SID: 162256979
• PubChem CID: 18707319

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.12964
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4682543
• LogD (pH = 7.4): 1.4682543
• Log P: 1.4682543
• Molar Refractivity: 66.4623 cm^3
• Polarizability: 25.857656 Å^3
• Polar Surface Area: 69.67 Å^2

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 62-64°C