4-methylphenyl trifluoromethanesulfonate

• ChemBase ID: 148937
• Molecular Formular: C8H7F3O3S
• Molecular Mass: 240.1995896
• Monoisotopic Mass: 240.00679974
• SMILES: Cc1ccc(cc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Oc1ccc(cc1)C)(F)F
• InChI: InChI=1S/C8H7F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h2-5H,1H3
• InChIKey: XXSBXVHIYGQWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl trifluoromethanesulfonate
• IUPAC Traditional name: 4-methylphenyl trifluoromethanesulfonate
• Synonyms: p-Tolyl triflate; p-Tolyl trifluoromethanesulfonate; 对苄基三氟甲磺酸; 三氟甲烷磺酸对甲苯酯

Database IDs

• CAS Number: 29540-83-8
• MDL Number: MFCD00192507
• PubChem SID: 162243107; 24866645
• PubChem CID: 572481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6973777
• LogD (pH = 7.4): 3.6973777
• Log P: 3.6973777
• Molar Refractivity: 46.283 cm^3
• Polarizability: 18.37087 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/50 mmHg(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 1.342 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 23/24/25-34-40
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331-H351
• GHS Precautionary statements: P261-P280-P301 + P310-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: CF3SO3C6H4CH3

DETAILS

Sigma Aldrich - 425583

Packaging
5 g in glass bottle