6-methylpyridin-3-yl trifluoromethanesulfonate

• ChemBase ID: 142166
• Molecular Formular: C7H6F3NO3S
• Molecular Mass: 241.1876496
• Monoisotopic Mass: 241.00204872
• SMILES: Cc1ccc(cn1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: Cc1ccc(cn1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO3S/c1-5-2-3-6(4-11-5)14-15(12,13)7(8,9)10/h2-4H,1H3
• InChIKey: NSSSVJYQTZRVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridin-3-yl trifluoromethanesulfonate
• IUPAC Traditional name: 6-methylpyridin-3-yl trifluoromethanesulfonate
• Synonyms: 2-Methyl-5-pyridyl triflate; 2-Methyl-5-pyridinetrifluoromethanesulfonate; 2-Picolin-5-yl trifluoromethanesulfonate; 6-Methyl-3-pyridyl trifluoromethanesulfonate; 2-甲基-5-吡啶基三氟甲基磺酸盐; 2-甲基-5-吡啶三氟甲烷磺酸盐; 6-甲基-3-吡啶 三氟甲烷磺酸

Database IDs

• CAS Number: 111770-91-3
• MDL Number: MFCD06798124
• PubChem SID: 24883586; 162236396
• PubChem CID: 14547281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0815105
• LogD (pH = 7.4): 2.0974467
• Log P: 2.0976539
• Molar Refractivity: 43.6764 cm^3
• Polarizability: 17.614103 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82 °C/1.9 mmHg(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.412 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.442(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-36/37-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C7H6F3NO3S

DETAILS

Sigma Aldrich - 648485

Packaging
1 g in glass bottle