trifluoromethanesulfonyl chloride

• ChemBase ID: 8641
• Molecular Formular: CClF3O2S
• Molecular Mass: 168.5227096
• Monoisotopic Mass: 167.92596258
• SMILES: C(F)(S(=O)(=O)Cl)(F)F
• Canonical SMILES: FC(S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/CClF3O2S/c2-8(6,7)1(3,4)5
• InChIKey: GRGCWBWNLSTIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoromethanesulfonyl chloride
• IUPAC Traditional name: trifluoromethanesulfonyl chloride
• Synonyms: Trifluoromethanesulfonyl chloride; Triflyl chloride; Trifluoromethanesulphonyl chloride 97%; Trifluoromethylsulfonyl chloride; Trifluoromethanesulfonyl chloride; 三氟甲烷磺酰氯

Database IDs

• CAS Number: 421-83-0
• EC Number: 207-009-0
• MDL Number: MFCD00007451
• Beilstein Number: 1812016; 1812106
• PubChem SID: 24889554; 24850102; 160971948
• PubChem CID: 79000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9134333
• LogD (pH = 7.4): 1.9134333
• Log P: 1.9134333
• Molar Refractivity: 20.5536 cm^3
• Polarizability: 8.957843 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 29-32 °C(lit.); 29-32°C; 32°C; 32-33°C
• Flash Point: none°C
• Density: 1.58 g/ml; 1.583; 1.583 g/mL at 25 °C(lit.); 1.593
• Refractive Index: 1.334; 1.3340; 1.3344; n20/D 1.334; n20/D 1.334(lit.)
• Vapor Pressure: 10.36 psi ( 20 °C)

Safety Information

• Storage Condition: 0°C
• Storage Warning: CORROSIVE; Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34; 34
• Safety Statements: 26-36/37/39-45; 3/7-8-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3265 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); ≥99%; 97%; 98%
• Grade: purum
• Linear Formula: CF3SO2Cl

DETAILS

MP Biomedicals - 02157028

1 ml = approx. 1.58 g

Apollo Scientific Ltd - PC7430

Cylinder - 1/4" NPT connection

Sigma Aldrich - 164798

Packaging
5, 25 g in ampule
Application
Ru(II) complex-catalyzed trifluoromethylating agent for aromatics1 and alkenes.2