1-[4-(benzyloxy)phenyl]-2-bromoethan-1-one

• ChemBase ID: 271794
• Molecular Formular: C15H13BrO2
• Molecular Mass: 305.16652
• Monoisotopic Mass: 304.00989166
• SMILES: C(=O)(c1ccc(OCc2ccccc2)cc1)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H13BrO2/c16-10-15(17)13-6-8-14(9-7-13)18-11-12-4-2-1-3-5-12/h1-9H,10-11H2
• InChIKey: IAPCKPXQFYWNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)phenyl]-2-bromoethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)phenyl]-2-bromoethanone
• Synonyms: 1-[4-(benzyloxy)phenyl]-2-bromoethan-1-one; 4-(BENZYLOXY)-PHENACYL BROMIDE

Database IDs

• CAS Number: 4254-67-5
• MDL Number: MFCD07367994
• PubChem SID: 164327704
• PubChem CID: 10542593

CALCULATED PROPERTIES

• Acid pKa: 15.674249
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8205342
• LogD (pH = 7.4): 3.8205342
• Log P: 3.8205342
• Molar Refractivity: 75.2733 cm^3
• Polarizability: 28.79234 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 3.822

Product Information

• Purity: 95%; 98%