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

• ChemBase ID: 7766
• Molecular Formular: C9H7ClF3NO
• Molecular Mass: 237.6061896
• Monoisotopic Mass: 237.01682619
• SMILES: c1c(ccc(c1)C(F)(F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO/c10-5-8(15)14-7-3-1-6(2-4-7)9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: BHXKHTOSJBCCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2707-23-5
• MDL Number: MFCD00084933
• PubChem SID: 160971073
• PubChem CID: 2736464

CALCULATED PROPERTIES

• Acid pKa: 13.439367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6261485
• LogD (pH = 7.4): 2.626148
• Log P: 2.6261485
• Molar Refractivity: 51.6479 cm^3
• Polarizability: 18.383574 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-161°C

Safety Information

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

Product Information

• Purity: >95%