1-[4-(4-bromophenoxy)phenyl]ethan-1-one

• ChemBase ID: 272459
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: C(=O)(c1ccc(Oc2ccc(Br)cc2)cc1)C
• Canonical SMILES: Brc1ccc(cc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H11BrO2/c1-10(16)11-2-6-13(7-3-11)17-14-8-4-12(15)5-9-14/h2-9H,1H3
• InChIKey: YLBRBIMNUGZGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-bromophenoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-bromophenoxy)phenyl]ethanone
• Synonyms: 1-[4-(4-bromophenoxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD07776889
• PubChem SID: 164328369
• PubChem CID: 10803480

CALCULATED PROPERTIES

• Acid pKa: 16.207647
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7999332
• LogD (pH = 7.4): 3.7999332
• Log P: 3.7999332
• Molar Refractivity: 70.3244 cm^3
• Polarizability: 27.11352 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 4.542

Product Information

• Purity: 95%