1-(4-bromophenyl)-2-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 262977
• Molecular Formular: C13H10BrNO
• Molecular Mass: 276.1286
• Monoisotopic Mass: 274.99457595
• SMILES: C(=O)(Cc1ncccc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C13H10BrNO/c14-11-6-4-10(5-7-11)13(16)9-12-3-1-2-8-15-12/h1-8H,9H2
• InChIKey: XEBXAVNJDPUBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-(pyridin-2-yl)ethanone
• Synonyms: 1-(4-bromophenyl)-2-(pyridin-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD10689231
• PubChem SID: 164318887
• PubChem CID: 22719885

CALCULATED PROPERTIES

• Acid pKa: 12.080164
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2729928
• LogD (pH = 7.4): 3.3016782
• Log P: 3.3021636
• Molar Refractivity: 66.2766 cm^3
• Polarizability: 25.484503 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%