N-(3-bromophenyl)-3-oxobutanamide

• ChemBase ID: 272981
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: C(=O)(CC(=O)C)Nc1cc(Br)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Br)CC(=O)C
• InChI: InChI=1S/C10H10BrNO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3,(H,12,14)
• InChIKey: RSQFOIHPOUSQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(3-bromophenyl)-3-oxobutanamide
• Synonyms: N-(3-bromophenyl)-3-oxobutanamide

Database IDs

• CAS Number: 61579-06-4
• MDL Number: MFCD01001276
• PubChem SID: 164328891
• PubChem CID: 285615

CALCULATED PROPERTIES

• Acid pKa: 10.669041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2015598
• LogD (pH = 7.4): 2.2013292
• Log P: 2.201563
• Molar Refractivity: 58.439 cm^3
• Polarizability: 21.828398 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%