N-(4-bromophenyl)-3-oxobutanamide

• ChemBase ID: 229120
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: C(=O)(CC(=O)C)Nc1ccc(Br)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)CC(=O)C
• InChI: InChI=1S/C10H10BrNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
• InChIKey: JIOJEVGOXBFZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-bromophenyl)-3-oxobutanamide
• Synonyms: N-(4-Bromo-phenyl)-3-oxo-butyramide; N-(4-bromophenyl)-3-oxobutanamide

Database IDs

• CAS Number: 38418-24-5
• MDL Number: MFCD00017819
• PubChem SID: 164285030
• PubChem CID: 598820

CALCULATED PROPERTIES

• Acid pKa: 10.716875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2015603
• LogD (pH = 7.4): 2.2013535
• Log P: 2.201563
• Molar Refractivity: 58.439 cm^3
• Polarizability: 21.828152 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%