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

• ChemBase ID: 7761
• Molecular Formular: C9H7ClF3NO
• Molecular Mass: 237.6061896
• Monoisotopic Mass: 237.01682619
• SMILES: c1c(c(ccc1)C(F)(F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO/c10-5-8(15)14-7-4-2-1-3-6(7)9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: GCSXEMRXTRHXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3792-04-9
• MDL Number: MFCD00018893
• PubChem SID: 160971068
• PubChem CID: 737278

CALCULATED PROPERTIES

• Acid pKa: 12.293891
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6261485
• LogD (pH = 7.4): 2.6261432
• Log P: 2.6261485
• Molar Refractivity: 51.6479 cm^3
• Polarizability: 18.384357 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

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

Product Information

• Purity: >95%; 97%