N-(2,6-diethylphenyl)-1,1,1-trifluoromethanesulfonamide

• ChemBase ID: 137976
• Molecular Formular: C11H14F3NO2S
• Molecular Mass: 281.2945696
• Monoisotopic Mass: 281.06973435
• SMILES: CCc1cccc(c1NS(=O)(=O)C(F)(F)F)CC
• Canonical SMILES: CCc1cccc(c1NS(=O)(=O)C(F)(F)F)CC
• InChI: InChI=1S/C11H14F3NO2S/c1-3-8-6-5-7-9(4-2)10(8)15-18(16,17)11(12,13)14/h5-7,15H,3-4H2,1-2H3
• InChIKey: MOESXZSJSUXPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-diethylphenyl)-1,1,1-trifluoromethanesulfonamide
• IUPAC Traditional name: N-(2,6-diethylphenyl)-1,1,1-trifluoromethanesulfonamide
• Synonyms: 2,6-Diethyl-N-(trifluoromethylsulfonyl)aniline; N-(2,6-Diethylphenyl)-1,1,1-trifluoromethanesulfonamide; 2,6-二乙基-N(三氟甲基磺酰)苯胺; N-(2,6-二乙基苯基)-1,1,1-三氟甲磺酰胺

Database IDs

• CAS Number: 72846-43-6
• MDL Number: MFCD00009668
• PubChem SID: 162232235
• PubChem CID: 590743

CALCULATED PROPERTIES

• Acid pKa: 4.419329
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6307871
• LogD (pH = 7.4): 3.431341
• Log P: 4.3707757
• Molar Refractivity: 62.476 cm^3
• Polarizability: 24.084738 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-86 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CF3SO2NHC6H3(C2H5)2