4-(4-bromobenzoyl)oxane

• ChemBase ID: 245163
• Molecular Formular: C12H13BrO2
• Molecular Mass: 269.13442
• Monoisotopic Mass: 268.00989166
• SMILES: C(=O)(c1ccc(cc1)Br)C1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)Br)C1CCOCC1
• InChI: InChI=1S/C12H13BrO2/c13-11-3-1-9(2-4-11)12(14)10-5-7-15-8-6-10/h1-4,10H,5-8H2
• InChIKey: WWVQJNOBZNKTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzoyl)oxane
• IUPAC Traditional name: 4-(4-bromobenzoyl)oxane
• Synonyms: 4-(4-bromobenzoyl)oxane

Database IDs

• MDL Number: MFCD17243714
• PubChem SID: 164301073
• PubChem CID: 62906524

CALCULATED PROPERTIES

• Acid pKa: 14.998317
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7206519
• LogD (pH = 7.4): 2.7206516
• Log P: 2.7206519
• Molar Refractivity: 62.8343 cm^3
• Polarizability: 24.182474 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%