N-[2-(2-bromophenyl)-2-oxoethyl]-2-chloroacetamide

• ChemBase ID: 278736
• Molecular Formular: C10H9BrClNO2
• Molecular Mass: 290.54096
• Monoisotopic Mass: 288.95051821
• SMILES: c1(C(=O)CNC(=O)CCl)c(Br)cccc1
• Canonical SMILES: ClCC(=O)NCC(=O)c1ccccc1Br
• InChI: InChI=1S/C10H9BrClNO2/c11-8-4-2-1-3-7(8)9(14)6-13-10(15)5-12/h1-4H,5-6H2,(H,13,15)
• InChIKey: KJGWEZXIHHTHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-bromophenyl)-2-oxoethyl]-2-chloroacetamide
• IUPAC Traditional name: N-[2-(2-bromophenyl)-2-oxoethyl]-2-chloroacetamide
• Synonyms: N-[2-(2-bromophenyl)-2-oxoethyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD20441523
• PubChem SID: 164334646
• PubChem CID: 54594976

CALCULATED PROPERTIES

• Acid pKa: 9.570439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7316738
• LogD (pH = 7.4): 1.7291175
• Log P: 1.7317065
• Molar Refractivity: 61.6403 cm^3
• Polarizability: 23.75514 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.788

Product Information

• Purity: 95%