2-bromopyridin-3-yl trifluoromethyl sulfate

• ChemBase ID: 144493
• Molecular Formular: C6H3BrF3NO4S
• Molecular Mass: 322.0565296
• Monoisotopic Mass: 320.89182524
• SMILES: c1cc(c(nc1)Br)OS(=O)(=O)OC(F)(F)F
• Canonical SMILES: FC(OS(=O)(=O)Oc1cccnc1Br)(F)F
• InChI: InChI=1S/C6H3BrF3NO4S/c7-5-4(2-1-3-11-5)14-16(12,13)15-6(8,9)10/h1-3H
• InChIKey: IVUMGBSHBHXUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridin-3-yl trifluoromethyl sulfate
• IUPAC Traditional name: 2-bromopyridin-3-yl trifluoromethyl sulfate
• Synonyms: 2-Bromo-3-pyridyl triflate; 2-Bromo-3-pyridyl trifluoromethanesulfonate; 2-溴-3-吡啶基三氟甲磺酸酯

Database IDs

• CAS Number: 157373-97-2
• PubChem SID: 24883721; 162238707
• PubChem CID: 16217885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.917712
• LogD (pH = 7.4): 2.917713
• Log P: 2.917713
• Molar Refractivity: 45.4282 cm^3
• Polarizability: 20.02418 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.7869 g/mL at 25 °C
• Refractive Index: n20/D 1.4806

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
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-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: 96%
• Empirical Formula (Hill Notation): C6H3BrF3NO3S

DETAILS

Sigma Aldrich - 649945

Packaging
1 g in glass bottle