3,4,5-trifluorobenzamide

• ChemBase ID: 8153
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: c1c(C(=O)N)cc(F)c(c1F)F
• Canonical SMILES: NC(=O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H4F3NO/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H2,11,12)
• InChIKey: NCMVOBYFZPFCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorobenzamide
• IUPAC Traditional name: 3,4,5-trifluorobenzamide
• Synonyms: 3,4,5-Trifluorobenzamide 97%; 3,4,5-Trifluorobenzamide; 3,4,5-Trifluorobenzamide; 3,4,5-三氟苯甲酰胺

Database IDs

• CAS Number: 78324-75-1
• MDL Number: MFCD00083524
• PubChem SID: 160971460; 24879615
• PubChem CID: 2776963

CALCULATED PROPERTIES

• Acid pKa: 13.131991
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2519919
• LogD (pH = 7.4): 1.2519926
• Log P: 1.2519919
• Molar Refractivity: 35.7856 cm^3
• Polarizability: 12.60813 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: F3CC6H2CONH2

DETAILS

Sigma Aldrich - 559482

Packaging
1, 5 g in glass bottle