trifluoromethanesulfonamide

• ChemBase ID: 8639
• Molecular Formular: CH2F3NO2S
• Molecular Mass: 149.0922896
• Monoisotopic Mass: 148.97583397
• SMILES: C(F)(S(=O)(=O)N)(F)F
• Canonical SMILES: FC(S(=O)(=O)N)(F)F
• InChI: InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
• InChIKey: KAKQVSNHTBLJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoromethanesulfonamide
• IUPAC Traditional name: trifluoromethanesulfonamide
• Synonyms: Triflamide; Trifluoromethanesulphonamide 98%; Trifluoromethanesulfonamide; Trifluoromethanesulfonamide; Trifluoromethylsulfonamide; 三氟甲烷磺胺

Database IDs

• CAS Number: 421-85-2
• EC Number: 431-270-1
• MDL Number: MFCD00068714
• Beilstein Number: 1812099
• PubChem SID: 24882940; 160971946
• PubChem CID: 79001

CALCULATED PROPERTIES

• Acid pKa: 6.187344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5020772
• LogD (pH = 7.4): -0.20883107
• Log P: 0.5731611
• Molar Refractivity: 18.5173 cm^3
• Polarizability: 8.082297 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C; 117-118°C; 120-122°C; 120-124 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CA2(760)

Product Information

• Purity: 95%; 96%; 98%
• Linear Formula: CF3SO2NH2

DETAILS

Sigma Aldrich - 638455

Packaging
1, 5 g in glass bottle