6-methyl-2-nitropyridin-3-yl trifluoromethanesulfonate

• ChemBase ID: 136568
• Molecular Formular: C7H5F3N2O5S
• Molecular Mass: 286.1852096
• Monoisotopic Mass: 285.98712693
• SMILES: Cc1ccc(c(n1)[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
• Canonical SMILES: Cc1ccc(c(n1)[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O5S/c1-4-2-3-5(6(11-4)12(13)14)17-18(15,16)7(8,9)10/h2-3H,1H3
• InChIKey: TZAHUIAESWUDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-nitropyridin-3-yl trifluoromethanesulfonate
• IUPAC Traditional name: 6-methyl-2-nitropyridin-3-yl trifluoromethanesulfonate
• Synonyms: 6-Methyl-2-nitro-3-pyridyl triflate; 6-Methyl-2-nitro-3-pyridyl trifluoromethanesulfonate

Database IDs

• CAS Number: 163083-48-5
• PubChem SID: 24883720; 162230838
• PubChem CID: 10902193

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6320956
• LogD (pH = 7.4): 2.6320956
• Log P: 2.6320956
• Molar Refractivity: 51.3146 cm^3
• Polarizability: 19.815018 Å^3
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.536 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-43
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H317-H319-H335
• GHS Precautionary statements: P261-P264-P280-P301 + P310-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 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5F3N2O5S