2-(4-bromophenyl)-2-oxoethyl trifluoromethanesulfonate

• ChemBase ID: 158457
• Molecular Formular: C9H6BrF3O4S
• Molecular Mass: 347.1057496
• Monoisotopic Mass: 345.91222633
• SMILES: c1cc(ccc1C(=O)COS(=O)(=O)C(F)(F)F)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)COS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H6BrF3O4S/c10-7-3-1-6(2-4-7)8(14)5-17-18(15,16)9(11,12)13/h1-4H,5H2
• InChIKey: YMYKWFCLILHEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-oxoethyl trifluoromethanesulfonate
• IUPAC Traditional name: 2-(4-bromophenyl)-2-oxoethyl trifluoromethanesulfonate
• Synonyms: 4-Bromophenacyl triflate; 4-Bromophenacyl trifluoromethanesulfonate; 4-溴苯甲酰甲基三氟甲磺酸酯; 4-溴苯甲酰甲基三氟甲烷磺酸酯

Database IDs

• CAS Number: 93128-04-2
• MDL Number: MFCD00467440
• PubChem SID: 24865882; 162252593
• PubChem CID: 125008

CALCULATED PROPERTIES

• Acid pKa: 13.419342
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5269728
• LogD (pH = 7.4): 3.5269723
• Log P: 3.5269728
• Molar Refractivity: 58.9887 cm^3
• Polarizability: 23.61364 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥95% (H-NMR/C-NMR)
• Empirical Formula (Hill Notation): C9H6BrF3O4S

DETAILS

Sigma Aldrich - 41392

Other Notes
Assay of free and ′total′ carnitine after derivatization with 4′-bromophenacyl triflate and HPLC1; Detn. of carnitine capillary electrophoresis2