pyridin-2-yl trifluoromethanesulfonate

• ChemBase ID: 149325
• Molecular Formular: C6H4F3NO3S
• Molecular Mass: 227.1610696
• Monoisotopic Mass: 226.98639865
• SMILES: c1ccnc(c1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1ccccn1
• InChI: InChI=1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-3-1-2-4-10-5/h1-4H
• InChIKey: COLRMVLTWJTLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: pyridin-2-yl trifluoromethanesulfonate
• Synonyms: 2-Pyridyl trifluoromethanesulfonate; 2-Pyridyl triflate; 2-吡啶基三氟甲基磺酸酯; 2-吡啶基三氟甲磺酸酯

Database IDs

• CAS Number: 65007-00-3
• MDL Number: MFCD00192531
• PubChem SID: 162243493; 24864671
• PubChem CID: 3947626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.560623
• LogD (pH = 7.4): 2.5607398
• Log P: 2.5607414
• Molar Refractivity: 39.3984 cm^3
• Polarizability: 15.921192 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108 °C/25 mmHg(lit.)
• Flash Point: 27 °C; 80.6 °F
• Density: 1.477 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H4F3NO3S

DETAILS

Sigma Aldrich - 396478

Packaging
5 mL in glass bottle