1,1,1,3,3,3-hexafluoropropan-2-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 8890
• Molecular Formular: C10H8F6O3S
• Molecular Mass: 322.2241392
• Monoisotopic Mass: 322.00983444
• SMILES: O=S(=O)(OC(C(F)(F)F)C(F)(F)F)c1ccc(cc1)C
• Canonical SMILES: FC(C(C(F)(F)F)OS(=O)(=O)c1ccc(cc1)C)(F)F
• InChI: InChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-8(9(11,12)13)10(14,15)16/h2-5,8H,1H3
• InChIKey: QGSVBFAODCJVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
• Synonyms: Hexafluoroisopropyl tosylate; p-Toluenesulfonic acid 1,1,1,3,3,3-hexafluoroisopropyl ester; 1,1,1,3,3,3-Hexafluoroisopropyl p-toluenesulfonate; 1,1,1,3,3,3-Hexafluoroisopropyl 4-toluenesulphonate 97%; 1,1,1,3,3,3-六氟异丙基对甲苯磺酸酯

Database IDs

• CAS Number: 67674-48-0
• EC Number: 266-887-3
• MDL Number: MFCD00039262
• Beilstein Number: 4530866
• PubChem SID: 160972197
• PubChem CID: 98916

CALCULATED PROPERTIES

• Acid pKa: 13.893151
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0154943
• LogD (pH = 7.4): 4.015494
• Log P: 4.0154943
• Molar Refractivity: 56.7744 cm^3
• Polarizability: 21.799866 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-40°C; 39-40°C

Safety Information

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