2-Pyridyl Trifluoromethanesulfonate
Basic information
- CAS
65007-00-3- Standard SMILES
O=S(=O)(Oc1ccccn1)C(F)(F)F- InChIKey
COLRMVLTWJTLFJ-UHFFFAOYSA-N- Molecular formula
- C6H4F3NO3S
- Average molar mass
- 227.16 g/mol
- Monoisotopic mass
- 226.98639865
Names & identifiers
- Preferred name
- 2-Pyridyl Trifluoromethanesulfonate
- IUPAC
- pyridin-2-yl trifluoromethanesulfonate
- English name
- 2-PYRIDYL TRIFLUOROMETHANESULFONATE
- Molecular formula
- C6H4F3NO3S
- Molecular weight
- 227.16
Names & synonyms
2-Pyridyl trifluoromethanesulfonate65007-00-3DTXSID30398164RefChem:266659DTXCID60349023625-602-6pyridin-2-yl trifluoromethanesulfonate2-Pyridyl triflateMFCD001925312-pyridyl trifluoromethane-sulfonatepyridin-2-yltrifluoromethanesulfonateAKOS017344854
Show more names
2-PyridylTrifluoromethanesulfonate>trifluoromethylsulfonylacid2-pyridinester2-(TRIFLUOROMETHYLSULFONYLOXY)PYRIDINE, 98%Methanesulfonic acid, 1,1,1-trifluoro-, 2-pyridinyl esterTrifluoromethanesulfonic Acid 2-Pyridyl Ester 2-Pyridyl Triflate
2-Pyridyl trifluoromethanesulfonate, 98%BS-44035P1840Trifluoromethanesulfonic Acid 2-Pyridyl EsterD92165pyridyl triflate2-PyridylTrifluoromethTrifluoromethanesulfonic acid 2-pyridinyl ester
Database identifiers
- CAS
65007-00-3- PubChem CID
- 3947626
- DTXSID
DTXSID30398164- EC Number
- 625-602-6
- Nikkaji
- J736.234J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Boiling point
- 108 °C/25 · 108 °C/25 mmHg (lit.)
- Density
- 1.477 g/mL · 1.477 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.435(lit.)
- Flash point
- 80 °F · 80 °F
- form
- Liquid
- pka
- -1.98 · -1.98±0.19(Predicted)
- color
- Colorless to orange
- InChI
- 1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-3-1-2-4-10-5/h1-4H
- InChIKey
- COLRMVLTWJTLFJ-UHFFFAOYSA-N
- SMILES
- FC(F)(F)S(=O)(=O)Oc1ccccn1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
- Precautionary statements
- 210 · P210-P303+P361+P353-P405-P501a-P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29333990
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 16-26-36
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
Chemistry & industry
Applications
Uses2-Pyridyl trifluoromethanesulfonate (2-Pyridyl triflate) may be used in the preparation of pyridinium salts [R-iso-BIPY-H]+[OTF]- salts (R-iso-BIPY = N-(2-pyridyl)-R-pyridine-2-ylidene [R = 4-H, 4-tert-butyl, 4-dimethylamino, 5-dimethylamino]; OTf- = trifluoromethanesulfonate).
General Description2-Pyridyl trifluoromethanesulfonate is a heterocyclic building block.
Upstream & downstream products
Downstream products
Related reactions
18 records
Compound notes
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