2,2,2-Trifluoroethyl p-toluenesulfonate - CAS 433-06-7
Catalog: |
BB025376 |
Product Name: |
2,2,2-Trifluoroethyl p-toluenesulfonate |
CAS: |
433-06-7 |
Synonyms: |
2,2,2-trifluoroethyl 4-methylbenzenesulfonate |
IUPAC Name: | 2,2,2-trifluoroethyl 4-methylbenzenesulfonate |
Description: | 2,2,2-Trifluoroethyl p-toluenesulfonate (CAS# 433-06-7) is a trifluoroethylation agent used in the preparation of 2,2,2-trifluoroethyl phenyl sulfone, a potential 2,2,2-trifluoroethyl pronucleophile. |
Molecular Weight: | 254.23 |
Molecular Formula: | C9H9F3O3S |
Canonical SMILES: | CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)F |
InChI: | InChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3 |
InChI Key: | IGKCQDUYZULGBM-UHFFFAOYSA-N |
Boiling Point: | 87-92 °C (0.1 torr) |
Density: | 1 g/cm3 |
MDL: | MFCD00000443 |
LogP: | 3.34340 |
GHS Hazard Statement: | H315 (97.78%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (97.78%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (97.78%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
21754442 | 20110501 | 8-(2,2,2-Trifluoro-ethoxy)quinolinium perchlorate-8-(2,2,2-trifluoro-ethoxy)quinoline (1/1) | Acta crystallographica. Section E, Structure reports online |
21398131 | 20110401 | Radiosynthesis of the tumor hypoxia marker [18F]TFMISO via O-[18F]trifluoroethylation reveals a striking difference between trifluoroethyl tosylate and iodide in regiochemical reactivity toward oxygen nucleophiles | Bioorganic & medicinal chemistry |
21588977 | 20101009 | 2,2,2-Trifluoro-ethyl 4-methyl-benzene-sulfonate | Acta crystallographica. Section E, Structure reports online |
19663471 | 20090903 | Concise synthesis of halogenated chrysenes ([4]phenacenes) that favor pi-stack packing in single crystals | Organic letters |
Complexity: | 310 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 254.0224498 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 254.0224498 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 51.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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