4-(4-bromophenyl)-4-oxobutanamide

• ChemBase ID: 239948
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: C(=O)(c1ccc(cc1)Br)CCC(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)Br)CCC(=O)N
• InChI: InChI=1S/C10H10BrNO2/c11-8-3-1-7(2-4-8)9(13)5-6-10(12)14/h1-4H,5-6H2,(H2,12,14)
• InChIKey: HRXOMRDYYAJNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-4-oxobutanamide
• IUPAC Traditional name: 4-(4-bromophenyl)-4-oxobutanamide
• Synonyms: 4-(4-bromophenyl)-4-oxobutanamide

Database IDs

• MDL Number: MFCD04636036
• PubChem SID: 164295858
• PubChem CID: 2464280

CALCULATED PROPERTIES

• Acid pKa: 14.677224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.317566
• LogD (pH = 7.4): 1.317566
• Log P: 1.317566
• Molar Refractivity: 56.7991 cm^3
• Polarizability: 21.819946 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%