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

• ChemBase ID: 6433
• Molecular Formular: C9H7F3INO
• Molecular Mass: 329.0576596
• Monoisotopic Mass: 328.95244651
• SMILES: c1cc(cc(c1NC(=O)C)C(F)(F)F)I
• Canonical SMILES: CC(=O)Nc1ccc(cc1C(F)(F)F)I
• InChI: InChI=1S/C9H7F3INO/c1-5(15)14-8-3-2-6(13)4-7(8)9(10,11)12/h2-4H,1H3,(H,14,15)
• InChIKey: DLROSNQUSLJYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-iodo-2-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-iodo-2-(trifluoromethyl)phenyl]acetamide
• Synonyms: 4'-Iodo-2'-(trifluoromethyl)acetanilide

Database IDs

• CAS Number: 97760-98-0
• MDL Number: MFCD00052845
• PubChem SID: 160969740
• PubChem CID: 2769342

CALCULATED PROPERTIES

• Acid pKa: 12.940797
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.017749
• LogD (pH = 7.4): 3.0177479
• Log P: 3.017749
• Molar Refractivity: 60.2572 cm^3
• Polarizability: 21.961637 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C

Safety Information

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

Product Information

• Purity: 97%