N-[4-chloro-2-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 65962
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: C(Oc1c(NC(=O)C)ccc(c1)Cl)(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1OC(F)(F)F)Cl
• InChI: InChI=1S/C9H7ClF3NO2/c1-5(15)14-7-3-2-6(10)4-8(7)16-9(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: RIYOBXWNWKZLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-2-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[4-chloro-2-(trifluoromethoxy)phenyl]acetamide
• Synonyms: N-[4-Chloro-2-(trifluoromethoxy)phenyl]acetamide; 4'-Chloro-2'-(trifluoromethoxy)acetanilide 97%

Database IDs

• CAS Number: 175278-36-1
• MDL Number: MFCD00276972
• PubChem SID: 162031701
• PubChem CID: 2736668

CALCULATED PROPERTIES

• Acid pKa: 12.398317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2461123
• LogD (pH = 7.4): 3.2461083
• Log P: 3.2461123
• Molar Refractivity: 48.7961 cm^3
• Polarizability: 19.222586 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

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

Product Information

• Purity: >97%