Basic information
- Standard SMILES
O=S(=O)(Oc1ccccc1)C(F)(F)F- InChIKey
GRJHONXDTNBDTC-UHFFFAOYSA-N- Molecular formula
- C7H5F3O3S
- Average molar mass
- 226.17 g/mol
- Monoisotopic mass
- 225.99114968
Names & identifiers
- Preferred name
- Phenyl Trifluoromethanesulfonate
- IUPAC
- phenyl trifluoromethanesulfonate
- English name
- Phenyl trifluoromethanesulfonate
- Molecular formula
- C7H5F3O3S
- Molecular weight
- 226.17
Names & synonyms
Show more names
Database identifiers
- CAS
17763-67-6- PubChem CID
- 548641
- DTXSID
DTXSID40338354- EC Number
- 628-760-4
- Nikkaji
- J322.743J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- Boiling point
- 99 · 99-100 °C/60 mmHg (lit.)
- Density
- 1.396 g/mL · 1.396 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.435(lit.)
- Flash point
- 160 °F · 160 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- InChI
- InChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H
- InChIKey
- GRJHONXDTNBDTC-UHFFFAOYSA-N
- SMILES
- C(F)(F)(F)S(OC1=CC=CC=C1)(=O)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311-H314
- Precautionary statements
- 270 · P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P361+P364
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- T
- Risk Statements
- 36 · 36/37/38-34-24/25
- Safety Statements
- 26 · 26-36-45-36/37/39
- RIDADR
- 2927 · UN 2927 6.1/PG 2
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1, 8
- HS Code
- 29049090 · 29049090
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 3 OralSkin · Acute Tox. 3 OralSkin Corr. 1B
- Limited Quantities
- 100 ml · 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2927 6.1/PG 2
- hs_code
- 29049090
- risk_code
- 36/37/38-34-24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- T
- safety_code
- 26-36-45-36/37/39
- hazard_class
- 6.1, 8
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H301+H311-H314
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 3 OralSkin Corr. 1B
- Precautionary statements
- P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P361+P364
Chemistry & industry
Applications
UsesPhenyl trifluoromethanesulfonate (phenyl triflate) may be used in the following studies:As an arylating agent for the asymmetric α-arylation of ketones catalyzed by Pd(dba)2 and difluorphos.As a reactant in the one pot synthesis of carbazoles by palladium-catalyzed N-arylation of anilines with phenyl triflate followed by oxidative coupling.Synthesis of N-(2,6-diarylbenzoyl)anilines by diarylation of benzanilides with phenyl triflate in the presence of palladium-based catalyst.As an arylating agent in the synthesis of (R)-2-phenyl-2,3-dihydrofuran by the arylation of 2,3-dihydrofuran.
General DescriptionPhenyl trifluoromethanesulfonate (phenyl triflate) is an aryl fluorosulphonate. It has been synthesized by the reaction of phenol with fluorosulphonic anhydride.
Preparation methods
PreparationSynthesis of Phenyl trifluoromethanesulfonate: The reaction of phenol (1.00 g, 10.6 mmol) with triflic anhydride as outlined in the general procedure provided phenyl trifluoromethanesulfonate as colorless oil (0.73 g, 30%).1H NMR (400 MHz, CDCl3) δ 7.50 – 7.42 (m, 2H), 7.41 – 7.36 (m, 1H), 7.32 – 7.24 (m, 2H).
Upstream & downstream products
Downstream products
Suppliers50 total
Related reactions
Linked notes
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