2-chloro-N-(pentafluorophenyl)acetamide

• ChemBase ID: 44188
• Molecular Formular: C8H3ClF5NO
• Molecular Mass: 259.560536
• Monoisotopic Mass: 258.9823325
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H3ClF5NO/c9-1-2(16)15-8-6(13)4(11)3(10)5(12)7(8)14/h1H2,(H,15,16)
• InChIKey: IWEYBJZNQNRFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pentafluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(pentafluorophenyl)acetamide
• Synonyms: 2-Chloro-N-(2,3,4,5,6-pentafluorophenyl)acetamide; N-(Chloroacetyl)pentafluoroaniline

Database IDs

• CAS Number: 70426-73-2
• MDL Number: MFCD00077475
• PubChem SID: 162048951
• PubChem CID: 1800616

CALCULATED PROPERTIES

• Acid pKa: 10.142505
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4618003
• LogD (pH = 7.4): 2.4610639
• Log P: 2.4618096
• Molar Refractivity: 46.7562 cm^3
• Polarizability: 16.443079 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 106 °C; 105-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%