2-(4-bromobenzoyl)oxolane

• ChemBase ID: 237210
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: C(=O)(c1ccc(cc1)Br)C1OCCC1
• Canonical SMILES: Brc1ccc(cc1)C(=O)C1CCCO1
• InChI: InChI=1S/C11H11BrO2/c12-9-5-3-8(4-6-9)11(13)10-2-1-7-14-10/h3-6,10H,1-2,7H2
• InChIKey: CEVLFEZVQZEPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzoyl)oxolane
• IUPAC Traditional name: 2-(4-bromobenzoyl)oxolane
• Synonyms: 2-[(4-bromophenyl)carbonyl]oxolane

Database IDs

• MDL Number: MFCD11210639
• PubChem SID: 164293120
• PubChem CID: 43160432

CALCULATED PROPERTIES

• Acid pKa: 17.74264
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7432783
• LogD (pH = 7.4): 2.7432783
• Log P: 2.7432783
• Molar Refractivity: 57.8233 cm^3
• Polarizability: 22.363367 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%