2-chloro-N-(2,5-difluorophenyl)acetamide

• ChemBase ID: 27068
• Molecular Formular: C8H6ClF2NO
• Molecular Mass: 205.5891464
• Monoisotopic Mass: 205.01059794
• SMILES: c1(NC(=O)CCl)cc(ccc1F)F
• Canonical SMILES: Fc1ccc(cc1NC(=O)CCl)F
• InChI: InChI=1S/C8H6ClF2NO/c9-4-8(13)12-7-3-5(10)1-2-6(7)11/h1-3H,4H2,(H,12,13)
• InChIKey: ACJQYTPZZNZWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,5-difluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,5-difluorophenyl)acetamide
• Synonyms: 2-Chloro-N-(2,5-difluorophenyl)acetamide; N-Chloroacetyl-2,5-difluoroaniline

Database IDs

• CAS Number: 196938-10-0
• MDL Number: MFCD00157387
• PubChem SID: 160990375
• PubChem CID: 735850

CALCULATED PROPERTIES

• Acid pKa: 11.296161
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.033703
• LogD (pH = 7.4): 2.0336514
• Log P: 2.0337038
• Molar Refractivity: 46.107 cm^3
• Polarizability: 16.632936 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.808

Safety Information

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

Product Information

• Purity: >95%; 95%