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

• ChemBase ID: 7765
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: c1c(ccc(c1)OC(F)(F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c10-5-8(15)14-6-1-3-7(4-2-6)16-9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: MIWYZHHKNDZBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(trifluoromethoxy)phenyl]acetamide
• Synonyms: 2-Chloro-N-(4-(trifluoromethoxy)phenyl)acetamide; N1-[4-(trifluoromethoxy)phenyl]-2-chloroacetamide; 2-Chloro-4'-(trifluoromethoxy)acetanilide; N-Chloroacetyl-4-(trifluoromethoxy)aniline 97%; 2-Chloro-N-[4-(trifluoromethoxy)phenyl]acetamide

Database IDs

• CAS Number: 161290-85-3
• MDL Number: MFCD00219796
• PubChem SID: 160971072
• PubChem CID: 601031

CALCULATED PROPERTIES

• Acid pKa: 13.726798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1794116
• LogD (pH = 7.4): 3.1794114
• Log P: 3.1794116
• Molar Refractivity: 48.7445 cm^3
• Polarizability: 19.182217 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137 °C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%