4-methylbenzene-1-sulfonyl fluoride

• ChemBase ID: 9748
• Molecular Formular: C7H7FO2S
• Molecular Mass: 174.1926832
• Monoisotopic Mass: 174.01507868
• SMILES: FS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)F
• InChI: InChI=1S/C7H7FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
• InChIKey: IZZYABADQVQHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonyl fluoride
• IUPAC Traditional name: P-fluorosulfonyltoluene
• Synonyms: Tosyl fluoride; 4-Methylbenzenesulphonyl fluoride; 4-Toluenesulphonyl fluoride 98%; 4-Toluenesulfonyl fluoride; p-Toluenesulfonyl fluoride; 对甲苯磺酰氟

Database IDs

• CAS Number: 455-16-3
• EC Number: 207-238-6
• MDL Number: MFCD00007421
• Beilstein Number: 2208423
• PubChem SID: 24847330; 160973055
• PubChem CID: 9965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.145381
• LogD (pH = 7.4): 2.145381
• Log P: 2.145381
• Molar Refractivity: 40.6584 cm^3
• Polarizability: 16.013466 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-41°C; 40-41°C; 41-42 °C(lit.); 41-42°C
• Boiling Point: 112 °C/16 mmHg(lit.); 112°C/16mm; 112°C/16mm
• Flash Point: 105°C(221°F); 106 °C; 222.8 °F

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• RTECS: XT8050000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-34; 22-34
• Safety Statements: 22-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H302-H312-H314-H332
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4SO2F

DETAILS

Apollo Scientific Ltd - PC6991

JOC., 57, 697 (1992): one-step synthesis of sulphones

Sigma Aldrich - 117455

Application
Protease inhibitor.
Packaging
10, 50 g in glass bottle

REFERENCES

• For sulfonylation of organometallic reagents as a simple, one-step synthesis of sulfones, see: J. Org. Chem., 57, 697 (1992):