5-chloroquinolin-8-yl trifluoromethanesulfonate

• ChemBase ID: 142204
• Molecular Formular: C10H5ClF3NO3S
• Molecular Mass: 311.6648096
• Monoisotopic Mass: 310.96307637
• SMILES: c1cc2c(ccc(c2nc1)OS(=O)(=O)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(c2c1cccn2)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO3S/c11-7-3-4-8(9-6(7)2-1-5-15-9)18-19(16,17)10(12,13)14/h1-5H
• InChIKey: ICTAEAXUAWQHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroquinolin-8-yl trifluoromethanesulfonate
• IUPAC Traditional name: 5-chloroquinolin-8-yl trifluoromethanesulfonate
• Synonyms: 5-Chloro-8-quinolinetriflate; 5-Chloro-8-quinolinetrifluoromethanesulfonate; 5-氯-8-喹啉三氟甲磺酸酯

Database IDs

• CAS Number: 157437-38-2
• MDL Number: MFCD07369729
• PubChem SID: 24883588; 162236434
• PubChem CID: 14931934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9456098
• LogD (pH = 7.4): 3.9456549
• Log P: 3.9456556
• Molar Refractivity: 59.9679 cm^3
• Polarizability: 25.015812 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• 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, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H5ClF3NO3S

DETAILS

Sigma Aldrich - 648507

Packaging
1 g in glass bottle