2,2,2-trifluoroethyl trichloromethanesulfonate

• ChemBase ID: 8215
• Molecular Formular: C3H2Cl3F3O3S
• Molecular Mass: 281.4653896
• Monoisotopic Mass: 279.87423262
• SMILES: C(S(=O)(=O)OCC(F)(F)F)(Cl)(Cl)Cl
• Canonical SMILES: FC(COS(=O)(=O)C(Cl)(Cl)Cl)(F)F
• InChI: InChI=1S/C3H2Cl3F3O3S/c4-3(5,6)13(10,11)12-1-2(7,8)9/h1H2
• InChIKey: GOIWZZQXWJVDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl trichloromethanesulfonate
• IUPAC Traditional name: 2,2,2-trifluoroethyl trichloromethanesulfonate
• Synonyms: 2,2,2-Trifluoroethyl trichloromethanesulphonate 97%; Trichloromethanesulfonic acid 2,2,2-trifluoroethyl ester; 2,2,2-Trifluoroethyl trichloromethanesulfonate; 2,2,2-Trifluoroethyl trichloromethane-sulfonate; 2,2,2-三氟乙基 三氯甲烷磺酸酯

Database IDs

• CAS Number: 23199-56-6
• EC Number: 245-484-6
• MDL Number: MFCD00042400
• Beilstein Number: 1108366
• PubChem SID: 160971522
• PubChem CID: 90027

CALCULATED PROPERTIES

• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1011539
• LogD (pH = 7.4): 3.1011539
• Log P: 3.1011539
• Molar Refractivity: 41.4187 cm^3
• Polarizability: 17.12394 Å^3

PROPERTIES

Physical Property

• Melting Point: -70°C; -70°C
• Boiling Point: 84-86°C/20mm; 84-86°C/20mm
• Density: 1.714
• Refractive Index: 1.4220; 1.4238

Safety Information

• Storage Warning: Moisture Sensitive; TOXIC; Toxic/Corrosive/Carcinogenic/Mutagenic/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94%; 97%