N-(4-bromo-3-chlorophenyl)acetamide

• ChemBase ID: 86671
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: N(c1cc(c(cc1)Br)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C8H7BrClNO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)
• InChIKey: BVADKOYGDKTWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-chlorophenyl)acetamide
• IUPAC Traditional name: N-(4-bromo-3-chlorophenyl)acetamide
• Synonyms: 4'-Bromo-3'-chloroacetanilide; 4'-Bromo-3'-chloroacetanilide; N1-(4-Bromo-3-chlorophenyl)acetamide; 4'-溴-3'-氯乙酰苯胺

Database IDs

• CAS Number: 22459-81-0
• MDL Number: MFCD00040848
• Beilstein Number: 2967800
• PubChem SID: 162073787
• PubChem CID: 2746295

CALCULATED PROPERTIES

• Acid pKa: 13.97964
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5837536
• LogD (pH = 7.4): 2.5837533
• Log P: 2.5837536
• Molar Refractivity: 53.3486 cm^3
• Polarizability: 20.029305 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%