N-(4-bromo-2-phenylphenyl)acetamide

• ChemBase ID: 78034
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: Brc1cc(c(cc1)NC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1c1ccccc1)Br
• InChI: InChI=1S/C14H12BrNO/c1-10(17)16-14-8-7-12(15)9-13(14)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)
• InChIKey: JUQGQHKZFREBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-phenylphenyl)acetamide
• IUPAC Traditional name: N-(4-bromo-2-phenylphenyl)acetamide
• Synonyms: N-(5-Bromobiphenyl-2-yl)acetamide; 4'-Bromo-2'-phenylacetanilide

Database IDs

• CAS Number: 7147-52-6
• PubChem SID: 162042869
• PubChem CID: 242400

CALCULATED PROPERTIES

• Acid pKa: 13.62451
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.626934
• LogD (pH = 7.4): 3.6269338
• Log P: 3.626934
• Molar Refractivity: 73.68 cm^3
• Polarizability: 28.810379 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant