| CAS Number | 1286189-16-9 |
| Catalog Number | AG000Y7W(AGN-PC-0WGBYC) |
| Chemical Name | 1,1'-Spirobi[1H-indene]-7,7'-diol, 6,6'-bis[3,5-bis(trifluoromethyl)phenyl]-2,2',3,3'-tetrahydro-, (1R)- |
| IUPAC Name | 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol |
| InChI | InChI=1S/C33H20F12O2/c34-30(35,36)19-9-17(10-20(13-19)31(37,38)39)23-3-1-15-5-7-29(25(15)27(23)46)8-6-16-2-4-24(28(47)26(16)29)18-11-21(32(40,41)42)14-22(12-18)33(43,44)45/h1-4,9-14,46-47H,5-8H2 |
| InChI Key | FTEQZGBBSPOTTH-UHFFFAOYSA-N |
| MDL Number | MFCD29905015 |
| Molecular Formula | C33H20F12O2 |
| Molecular Weight | 676.4915 |
| SMILES | OC1=C(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C=CC3=C1[C@]4(CCC5=C4C(O)=C(C6=CC(C(F)(F)F)=CC(C(F)(F)F)=C6)C=C5)CC3 |
| Synonyms | MFCD29905015,
AKOS030528994,
(1R)-6,6'-Bis[3,5-bis(trifluoromethyl)phenyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[1H-indene]-7,7'-diol,
(1S)-6,6'-Bis[3,5-bis(trifluoromethyl)phenyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[1H-indene]-7,7'-diol,
1258327-01-3,
1286189-16-9,
|
| Complexity | 985 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 676.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 676.502g/mol |
| Monoisotopic Mass | 676.127g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 40.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 10.9 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number