2,2,2-trifluoroethane-1-sulfonyl chloride

• ChemBase ID: 99567
• Molecular Formular: C2H2ClF3O2S
• Molecular Mass: 182.5492896
• Monoisotopic Mass: 181.94161264
• SMILES: S(=O)(=O)(CC(F)(F)F)Cl
• Canonical SMILES: FC(CS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C2H2ClF3O2S/c3-9(7,8)1-2(4,5)6/h1H2
• InChIKey: CXCHEKCRJQRVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethane-1-sulfonyl chloride
• IUPAC Traditional name: 2,2,2-trifluoroethanesulfonyl chloride
• Synonyms: Tresyl chloride; 2,2,2-Trifluoroethanesulphonyl chloride 97%; 2,2,2-Trifluoroethanesulfonyl chloride; 2,2,2-trifluoroethane-1-sulfonyl chloride; 2,2,2-三氟乙烷磺酰氯; 2,2,2-三氟乙基磺酰氯

Database IDs

• CAS Number: 1648-99-3
• EC Number: 216-713-7
• MDL Number: MFCD00007458
• Beilstein Number: 1860983
• PubChem SID: 162085830; 24859467; 24889527
• PubChem CID: 74242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9123082
• LogD (pH = 7.4): 0.9123082
• Log P: 0.9123082
• Molar Refractivity: 25.6771 cm^3
• Polarizability: 10.631486 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-141 °C(lit.); 140-141°C; 64-67 °C/45 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C; 72°C
• Density: 1.651 g/mL at 25 °C(lit.); 1.659
• Refractive Index: 1.388; n20/D 1.388; n20/D 1.388(lit.)
• Hydrophobicity(logP): -0.045

Safety Information

• Storage Warning: Corrosive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); 95%; 99%
• Grade: purum
• Linear Formula: CF3CH2SO2Cl

DETAILS

Sigma Aldrich - 324787

包装
1, 5 g in ampule
250 mg in ampule

Sigma Aldrich - 91691

Other Notes
2,2,2-Trifluoroethanesulfonate (tresylate), a reactive leaving group1