4-acetylphenyl trifluoromethanesulfonate

• ChemBase ID: 149478
• Molecular Formular: C9H7F3O4S
• Molecular Mass: 268.2096896
• Monoisotopic Mass: 268.00171436
• SMILES: CC(=O)c1ccc(cc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: CC(=O)c1ccc(cc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3
• InChIKey: RUMMIUOXQGFCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylphenyl trifluoromethanesulfonate
• IUPAC Traditional name: 4-acetylphenyl trifluoromethanesulfonate
• Synonyms: 4-Acetylphenyl triflate; 4-Acetylphenyl trifluoromethanesulfonate; 三氟甲基磺酸对乙酰基苯酯; 4-乙酰苯基三氟甲烷磺酸酯

Database IDs

• CAS Number: 109613-00-5
• MDL Number: MFCD00191706
• PubChem SID: 162243643; 24866552
• PubChem CID: 2769355

CALCULATED PROPERTIES

• Acid pKa: 16.020998
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7416039
• LogD (pH = 7.4): 2.7416039
• Log P: 2.7416039
• Molar Refractivity: 51.6446 cm^3
• Polarizability: 20.41414 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76 °C/0.35 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.418 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38-40
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H351
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• 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: 99%
• Linear Formula: CF3SO3C6H4COCH3

DETAILS

Sigma Aldrich - 424110

Packaging
5 mL in glass bottle