3-(2-bromoacetyl)-5-[(2,2-dimethylpropanoyl)oxy]phenyl 2,2-dimethylpropanoate

• ChemBase ID: 162869
• Molecular Formular: C18H23BrO5
• Molecular Mass: 399.27622
• Monoisotopic Mass: 398.07288584
• SMILES: c1c(cc(cc1C(=O)CBr)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• Canonical SMILES: BrCC(=O)c1cc(cc(c1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C18H23BrO5/c1-17(2,3)15(21)23-12-7-11(14(20)10-19)8-13(9-12)24-16(22)18(4,5)6/h7-9H,10H2,1-6H3
• InChIKey: AQDMBAYYUBDTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetyl)-5-[(2,2-dimethylpropanoyl)oxy]phenyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 3-(2-bromoacetyl)-5-[(2,2-dimethylpropanoyl)oxy]phenyl 2,2-dimethylpropanoate
• Synonyms: 2,2-Dimethyl-propanoic Acid 5-(Bromoacetyl)-1,3-phenylene Ester; 2-Bromo-3',5'-dipivaloxyacetophenone

Database IDs

• CAS Number: 52223-86-6
• PubChem SID: 162257004
• PubChem CID: 12876188

CALCULATED PROPERTIES

• Acid pKa: 15.128725
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.067327
• LogD (pH = 7.4): 5.067327
• Log P: 5.067327
• Molar Refractivity: 93.8671 cm^3
• Polarizability: 36.727375 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Needles
• Melting Point: 121-123°C