| CAS Number | 59594-65-9 |
| Catalog Number | AG01EWL4(AGN-PC-08XZ4T) |
| Chemical Name | 2-Bromo-4-(trifluoromethyl)benzenethiol |
| IUPAC Name | 2-bromo-4-(trifluoromethyl)benzenethiol |
| InChI | InChI=1S/C7H4BrF3S/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3,12H |
| InChI Key | GTBJPCSVDHUDFU-UHFFFAOYSA-N |
| MDL Number | MFCD12026128 |
| Molecular Formula | C7H4BrF3S |
| Molecular Weight | 257.0709 |
| SMILES | FC(C1=CC(Br)=C(S)C=C1)(F)F |
| Synonyms | 59594-65-9,
2-Bromo-4-trifluoromethylbenzenethiol,
2-Bromo-4-(trifluoromethyl)benzenethiol,
Benzenethiol, 2-bromo-4-(trifluoromethyl)-,
CTK1E7023,
DTXSID40679234,
MFCD12026128,
ZINC36532977,
AKOS017565707,
2-Bromo-4-trifluoromethyl-benzenethiol,
FS-6265,
2-Bromo-4-(trifluoromethyl)benzene-1-thiol,
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| Complexity | 159 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 255.917g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.068g/mol |
| Monoisotopic Mass | 255.917g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
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