tert-butyl 4-acetyl-2-bromobenzoate

• ChemBase ID: 812407
• Molecular Formular: C13H15BrO3
• Molecular Mass: 299.1604
• Monoisotopic Mass: 298.02045634
• SMILES: c1(C(=O)OC(C)(C)C)c(cc(cc1)C(=O)C)Br
• Canonical SMILES: O=C(c1ccc(cc1Br)C(=O)C)OC(C)(C)C
• InChI: InChI=1S/C13H15BrO3/c1-8(15)9-5-6-10(11(14)7-9)12(16)17-13(2,3)4/h5-7H,1-4H3
• InChIKey: BGVWWARXECEHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-acetyl-2-bromobenzoate
• IUPAC Traditional name: tert-butyl 4-acetyl-2-bromobenzoate
• Synonyms: 4-ACETYL-2-BROMO-BENZOIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 15.6440325
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3570826
• LogD (pH = 7.4): 3.3570826
• Log P: 3.3570826
• Molar Refractivity: 69.9145 cm^3
• Polarizability: 26.832897 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%