N-(4-acetylphenyl)-2-bromoacetamide

• ChemBase ID: 56124
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: C(C(=O)Nc1ccc(C(=O)C)cc1)Br
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H10BrNO2/c1-7(13)8-2-4-9(5-3-8)12-10(14)6-11/h2-5H,6H2,1H3,(H,12,14)
• InChIKey: VXYNUOWJSXXSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-bromoacetamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-bromoacetamide
• Synonyms: N-(4-Acetylphenyl)-2-bromoacetamide

Database IDs

• MDL Number: MFCD02974382
• PubChem SID: 162060887
• PubChem CID: 3415831

CALCULATED PROPERTIES

• Acid pKa: 13.174201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4914428
• LogD (pH = 7.4): 1.4914421
• Log P: 1.4914428
• Molar Refractivity: 59.0605 cm^3
• Polarizability: 21.722158 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false