2-bromo-N-(2-chloroacetyl)benzamide

• ChemBase ID: 232435
• Molecular Formular: C9H7BrClNO2
• Molecular Mass: 276.51438
• Monoisotopic Mass: 274.93486815
• SMILES: C(=O)(c1c(Br)cccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)c1ccccc1Br
• InChI: InChI=1S/C9H7BrClNO2/c10-7-4-2-1-3-6(7)9(14)12-8(13)5-11/h1-4H,5H2,(H,12,13,14)
• InChIKey: JMARHYIKZSUVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-chloroacetyl)benzamide
• IUPAC Traditional name: 2-bromo-N-(2-chloroacetyl)benzamide
• Synonyms: 2-Bromo-N-(2-chloro-acetyl)-benzamide

Database IDs

• MDL Number: MFCD04613020
• PubChem SID: 164288345
• PubChem CID: 2461711

CALCULATED PROPERTIES

• Acid pKa: 7.4663606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.096593
• LogD (pH = 7.4): 1.8364908
• Log P: 2.1185908
• Molar Refractivity: 57.0783 cm^3
• Polarizability: 21.780478 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%