2-chloro-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 7763
• Molecular Formular: C9H7ClF3NO
• Molecular Mass: 237.6061896
• Monoisotopic Mass: 237.01682619
• SMILES: c1c(cc(cc1)C(F)(F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO/c10-5-8(15)14-7-3-1-2-6(4-7)9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: MOEJRZLPQODXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: N1-[3-(trifluoromethyl)phenyl]-2-chloroacetamide; 2-Chloro-3'-(trifluoromethyl)acetanilide; N-(Chloroacetyl)-3-(trifluoromethyl)aniline 97%; 2-Chloro-N-[3-(trifluoromethyl)phenyl]acetamide; 2-Chloro-N-(3-trifluoromethyl-phenyl)-acetamide

Database IDs

• CAS Number: 351-38-2
• MDL Number: MFCD00084932
• PubChem SID: 160971070
• PubChem CID: 736744

CALCULATED PROPERTIES

• Acid pKa: 13.251179
• 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: 18.383686 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C; 62.5-64°C; 72 - 73 °C
• Hydrophobicity(logP): 3.108

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%