| CAS Number | 947533-15-5 |
| Catalog Number | AG006SC3(AGN-PC-0W4E7K) |
| Chemical Name | 4-(trifluoromethylthio)-benzeneboronic acid |
| IUPAC Name | [4-(trifluoromethylsulfanyl)phenyl]boronic acid |
| InChI | InChI=1S/C7H6BF3O2S/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H |
| InChI Key | LCTCJAHRVYNYTQ-UHFFFAOYSA-N |
| MDL Number | MFCD12546499 |
| Molecular Formula | C7H6BF3O2S |
| Molecular Weight | 221.9925 |
| SMILES | B(c1ccc(cc1)SC(F)(F)F)(O)O |
| Synonyms | 947533-15-5,
4-(TRIFLUOROMETHYLTHIO)-BENZENEBORONIC ACID,
{4-[(Trifluoromethyl)sulfanyl]phenyl}boronic acid,
4-(Trifluoromethylthio)phenylboronic acid,
4-SCF3-phenyl boronic acid,
SCHEMBL1231548,
CTK5H7037,
DTXSID40675170,
LCTCJAHRVYNYTQ-UHFFFAOYSA-N,
ZINC198085624,
SC-72821,
(4-((Trifluoromethyl)thio)phenyl)boronic acid,
4-trifluoromethylsulfanyl-benzene boronic acid,
533T155,
Boronic acid, B-[4-[(trifluoromethyl)thio]phenyl]-,
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| Complexity | 180 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.013g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.988g/mol |
| Monoisotopic Mass | 222.013g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 65.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number