N-benzyl-1,1,1-trifluoromethanesulfonamide

• ChemBase ID: 94082
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: N(Cc1ccccc1)S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)NCc1ccccc1)(F)F
• InChI: InChI=1S/C8H8F3NO2S/c9-8(10,11)15(13,14)12-6-7-4-2-1-3-5-7/h1-5,12H,6H2
• InChIKey: IJHVVEQTOXFGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1,1,1-trifluoromethanesulfonamide
• IUPAC Traditional name: N-benzyl-1,1,1-trifluoromethanesulfonamide
• Synonyms: N-Benzyltriflamide; N-Benzyltrifluoromethanesulfonamide; N-Benzyltrifluoromethanesulphonamide 97%; N-苄基基三氟甲磺酸甲胺

Database IDs

• CAS Number: 36457-58-6
• EC Number: 253-050-2
• MDL Number: MFCD00042074
• Beilstein Number: 2119124
• PubChem SID: 162080737
• PubChem CID: 118985

CALCULATED PROPERTIES

• Acid pKa: 5.9843693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4141119
• LogD (pH = 7.4): 1.6880515
• Log P: 2.5213103
• Molar Refractivity: 48.0266 cm^3
• Polarizability: 18.839859 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 44-46°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%

REFERENCES

• Reagent for preparation of primary amines by alkylation followed by hydrolysis: Tetrahedron Lett., 3839 (1973).