4-acetylphenyl 4-bromobenzoate

• ChemBase ID: 56196
• Molecular Formular: C15H11BrO3
• Molecular Mass: 319.15004
• Monoisotopic Mass: 317.98915621
• SMILES: C(=O)(c1ccc(cc1)Br)Oc1ccc(C(=O)C)cc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H11BrO3/c1-10(17)11-4-8-14(9-5-11)19-15(18)12-2-6-13(16)7-3-12/h2-9H,1H3
• InChIKey: IITJYZLHFNVSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylphenyl 4-bromobenzoate
• IUPAC Traditional name: 4-acetylphenyl 4-bromobenzoate
• Synonyms: 4-Acetylphenyl 4-bromobenzoate

Database IDs

• MDL Number: MFCD00432481
• PubChem SID: 162060959
• PubChem CID: 603893

CALCULATED PROPERTIES

• Acid pKa: 16.14302
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9610813
• LogD (pH = 7.4): 3.9610813
• Log P: 3.9610813
• Molar Refractivity: 75.8865 cm^3
• Polarizability: 28.988876 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false