naphthalen-1-yl trifluoromethanesulfonate

• ChemBase ID: 144958
• Molecular Formular: C11H7F3O3S
• Molecular Mass: 276.2316896
• Monoisotopic Mass: 276.00679974
• SMILES: c1ccc2c(c1)cccc2OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1cccc2c1cccc2
• InChI: InChI=1S/C11H7F3O3S/c12-11(13,14)18(15,16)17-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
• InChIKey: WQWUQDVFRYMMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-yl trifluoromethanesulfonate
• IUPAC Traditional name: naphthalen-1-yl trifluoromethanesulfonate
• Synonyms: 1-Naphthyl triflate; 1-Naphthyl trifluoromethanesulfonate; 1-三氟甲磺酸萘酯; 1-萘基三氟甲磺酸酯

Database IDs

• CAS Number: 99747-74-7
• MDL Number: MFCD00192340
• PubChem SID: 162239170; 24866607
• PubChem CID: 378884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.173433
• LogD (pH = 7.4): 4.173433
• Log P: 4.173433
• Molar Refractivity: 57.692 cm^3
• Polarizability: 23.82027 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-98 °C/0.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.405 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.52(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 23-26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CF3SO3C10H7

DETAILS

Sigma Aldrich - 425036

Packaging
1, 5 g in glass bottle