3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole - CAS 887144-97-0
Catalog: |
BB039156 |
Product Name: |
3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole |
CAS: |
887144-97-0 |
Synonyms: |
3,3-dimethyl-1-(trifluoromethyl)-1lambda3,2-benziodoxole |
IUPAC Name: | 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole |
Description: | 3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole (CAS# 887144-97-0) is used in trifluoromethylation reactions. |
Molecular Weight: | 330.09 |
Molecular Formula: | C10H10F3IO |
Canonical SMILES: | CC1(C2=CC=CC=C2I(O1)C(F)(F)F)C |
InChI: | InChI=1S/C10H10F3IO/c1-9(2)7-5-3-4-6-8(7)14(15-9)10(11,12)13/h3-6H,1-2H3 |
InChI Key: | HVAPLSNCVYXFDQ-UHFFFAOYSA-N |
Melting Point: | 75-79 ℃ |
Purity: | 95 % |
Appearance: | White to tan solid |
MDL: | MFCD10567056 |
LogP: | 4.06270 |
GHS Hazard Statement: | H228 (97.5%): Flammable solid [Danger Flammable solids] |
Precautionary Statement: | P210, P240, P241, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21466241 | 20110520 | Electrophilic trifluoromethylation of S-hydrogen phosphorothioates | The Journal of organic chemistry |
Complexity: | 252 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 329.97285 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 329.97285 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 9.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4 |
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