quinolin-8-yl trifluoromethanesulfonate

• ChemBase ID: 138339
• Molecular Formular: C10H6F3NO3S
• Molecular Mass: 277.2197496
• Monoisotopic Mass: 277.00204872
• SMILES: c1cc2cccnc2c(c1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1cccc2c1nccc2
• InChI: InChI=1S/C10H6F3NO3S/c11-10(12,13)18(15,16)17-8-5-1-3-7-4-2-6-14-9(7)8/h1-6H
• InChIKey: YUWOECMFUBVGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinolin-8-yl trifluoromethanesulfonate
• IUPAC Traditional name: quinolin-8-yl trifluoromethanesulfonate
• Synonyms: 8-Quinolinyl triflate; 8-Quinolinyl trifluoromethanesulfonate; U - Prowl® (Pendimethaline); 8-喹啉基三氟甲磺酸酯; 8-喹啉三氟甲烷磺酸酯; 二甲戊乐灵; Prowl®（二甲戊乐灵）

Database IDs

• CAS Number: 40487-42-1; 108530-08-1
• MDL Number: MFCD00274222
• PubChem SID: 162232595; 24868011
• PubChem CID: 3660089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3413334
• LogD (pH = 7.4): 3.3416073
• Log P: 3.341611
• Molar Refractivity: 55.1631 cm^3
• Polarizability: 23.02352 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-68 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6F3NO3S

DETAILS

Sigma Aldrich - 442771

Packaging
1 g in glass bottle
Application
Employed in the palladium-catalyzed β-arylation of modified vinyl ethers.1

Sigma Aldrich - 442771

Packaging
1 g in glass bottle
Application
Employed in the palladium-catalyzed β-arylation of modified vinyl ethers.1