2-chloro-N-(3,4-difluorophenyl)acetamide

• ChemBase ID: 27094
• Molecular Formular: C8H6ClF2NO
• Molecular Mass: 205.5891464
• Monoisotopic Mass: 205.01059794
• SMILES: c1(cc(NC(=O)CCl)ccc1F)F
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C8H6ClF2NO/c9-4-8(13)12-5-1-2-6(10)7(11)3-5/h1-3H,4H2,(H,12,13)
• InChIKey: BGKVOCLZYDSHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-difluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,4-difluorophenyl)acetamide
• Synonyms: 2-Chloro-N-(3,4-difluorophenyl)acetamide; N-Chloroacetyl-3,4-difluoroaniline

Database IDs

• CAS Number: 76778-13-7
• MDL Number: MFCD01354030
• PubChem SID: 160990401
• PubChem CID: 735853

CALCULATED PROPERTIES

• Acid pKa: 13.212229
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0337038
• LogD (pH = 7.4): 2.0337033
• Log P: 2.0337038
• Molar Refractivity: 46.107 cm^3
• Polarizability: 16.629784 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

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

Product Information

• Purity: >95%