N-[1-(4-bromophenyl)ethyl]-2-chloroacetamide

• ChemBase ID: 235821
• Molecular Formular: C10H11BrClNO
• Molecular Mass: 276.55744
• Monoisotopic Mass: 274.97125366
• SMILES: N(C(=O)CCl)C(c1ccc(cc1)Br)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)Br)C
• InChI: InChI=1S/C10H11BrClNO/c1-7(13-10(14)6-12)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: QOVVMRZOAXDWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-bromophenyl)ethyl]-2-chloroacetamide
• IUPAC Traditional name: N-[1-(4-bromophenyl)ethyl]-2-chloroacetamide
• Synonyms: N-[1-(4-bromophenyl)ethyl]-2-chloroacetamide

Database IDs

• CAS Number: 91687-65-9
• MDL Number: MFCD02612739
• PubChem SID: 164291731
• PubChem CID: 618032

CALCULATED PROPERTIES

• Acid pKa: 11.1343775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6405315
• LogD (pH = 7.4): 2.6404614
• Log P: 2.6405323
• Molar Refractivity: 60.77 cm^3
• Polarizability: 23.592878 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%