2,4-bis(trifluoromethyl)benzamide

• ChemBase ID: 9498
• Molecular Formular: C9H5F6NO
• Molecular Mass: 257.1325192
• Monoisotopic Mass: 257.02753311
• SMILES: c1cc(cc(c1C(=O)N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F6NO/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15/h1-3H,(H2,16,17)
• InChIKey: UFXIIQGMMJQZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(trifluoromethyl)benzamide
• IUPAC Traditional name: 2,4-bis(trifluoromethyl)benzamide
• Synonyms: 2,4-Bis(trifluoromethyl)benzamide; 2,4-Bis(trifluoromethyl)benzamide 97%; 2,4-Bis(trifluoromethyl)benzamide; 2,4-双(三氟甲基)苯甲酰胺

Database IDs

• CAS Number: 53130-45-3
• MDL Number: MFCD00083536
• PubChem SID: 160972805
• PubChem CID: 2736099

CALCULATED PROPERTIES

• Acid pKa: 13.467491
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.579583
• LogD (pH = 7.4): 2.5795834
• Log P: 2.5795832
• Molar Refractivity: 47.0838 cm^3
• Polarizability: 16.177975 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%