2,4,6-trifluorobenzamide

• ChemBase ID: 8152
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: c1(c(C(=O)N)c(F)cc(c1)F)F
• Canonical SMILES: NC(=O)c1c(F)cc(cc1F)F
• InChI: InChI=1S/C7H4F3NO/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H2,11,12)
• InChIKey: HZPJPMSPYIODNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluorobenzamide
• IUPAC Traditional name: 2,4,6-trifluorobenzamide
• Synonyms: 2,4,6-Trifluorobenzamide 97%; 2,4,6-Trifluorobenzamide

Database IDs

• CAS Number: 82019-50-9
• MDL Number: MFCD00061199
• PubChem SID: 160971459
• PubChem CID: 2776961

CALCULATED PROPERTIES

• Acid pKa: 11.147214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2519928
• LogD (pH = 7.4): 1.2520612
• Log P: 1.2519919
• Molar Refractivity: 35.7856 cm^3
• Polarizability: 12.614366 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%