N-(2-bromo-4-fluorophenyl)-2-chloroacetamide

• ChemBase ID: 44692
• Molecular Formular: C8H6BrClFNO
• Molecular Mass: 266.4947432
• Monoisotopic Mass: 264.93053172
• SMILES: N(c1c(cc(cc1)F)Br)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1Br)F
• InChI: InChI=1S/C8H6BrClFNO/c9-6-3-5(11)1-2-7(6)12-8(13)4-10/h1-3H,4H2,(H,12,13)
• InChIKey: AJEHASUZJSSWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-fluorophenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-bromo-4-fluorophenyl)-2-chloroacetamide
• Synonyms: N-(2-Bromo-4-fluorophenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD09152758
• PubChem SID: 162049455
• PubChem CID: 16495562

CALCULATED PROPERTIES

• Acid pKa: 12.546409
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6597545
• LogD (pH = 7.4): 2.6597517
• Log P: 2.6597545
• Molar Refractivity: 53.5134 cm^3
• Polarizability: 19.851604 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%