N-[4-(2-bromobutanoyl)phenyl]acetamide

• ChemBase ID: 286641
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: C(=O)(c1ccc(NC(=O)C)cc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)c1ccc(cc1)NC(=O)C)Br
• InChI: InChI=1S/C12H14BrNO2/c1-3-11(13)12(16)9-4-6-10(7-5-9)14-8(2)15/h4-7,11H,3H2,1-2H3,(H,14,15)
• InChIKey: KVUIKXCSRNPPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-bromobutanoyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(2-bromobutanoyl)phenyl]acetamide
• Synonyms: N-[4-(2-bromobutanoyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD18344648
• PubChem SID: 180672172
• PubChem CID: 63386157

CALCULATED PROPERTIES

• Acid pKa: 13.767034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5827293
• LogD (pH = 7.4): 2.5827293
• Log P: 2.5827293
• Molar Refractivity: 68.0784 cm^3
• Polarizability: 25.349787 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%