| CAS Number | 54404-01-2 |
| Catalog Number | AG00DJBP(AGN-PC-03G25R) |
| Chemical Name | 2-Bromo-4-chlorobenzenethiol |
| IUPAC Name | 2-bromo-4-chlorobenzenethiol |
| InChI | InChI=1S/C6H4BrClS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H |
| InChI Key | DOENFIYZEDUWRR-UHFFFAOYSA-N |
| MDL Number | MFCD18089363 |
| Molecular Formula | C6H4BrClS |
| Molecular Weight | 223.5180 |
| SMILES | SC1=C(Br)C=C(Cl)C=C1 |
| Synonyms | 2-Bromo-4-chlorobenzenethiol,
54404-01-2,
2-Bromo-4-chlorobenzene-1-thiol,
Benzenethiol, 2-bromo-4-chloro-,
2-bromo-4-chlorothiophenol,
2-Bromo-4-chloro-benzenethiol,
SCHEMBL1355630,
CTK1F8952,
DTXSID80618389,
DOENFIYZEDUWRR-UHFFFAOYSA-N,
ZINC67796655,
FS-6371,
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| Complexity | 99.1 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.891g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 223.512g/mol |
| Monoisotopic Mass | 221.891g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
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