| CAS Number | 56919-17-6 |
| Catalog Number | AG00EBCG(AGN-PC-003Z2F) |
| Chemical Name | 5-Bromo-2-methylbenzenesulfonic Acid |
| IUPAC Name | 5-bromo-2-methylbenzenesulfonic acid |
| InChI | InChI=1S/C7H7BrO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3,(H,9,10,11) |
| InChI Key | NQVLVDGTVIOCGB-UHFFFAOYSA-N |
| MDL Number | MFCD09271824 |
| Molecular Formula | C7H7BrO3S |
| Molecular Weight | 251.0977 |
| SMILES | Brc1ccc(c(c1)S(=O)(=O)O)C |
| Synonyms | 56919-17-6,
5-BROMO-2-METHYLBENZENE-1-SULFONIC ACID,
5-BROMO-2-METHYLBENZENESULFONIC ACID,
SCHEMBL6465,
DTXSID30569251,
ZINC34489230,
5-bromo-2-methyl-benzenesulfonic acid,
AKOS015891323,
AN-40058,
919B176,
I01-9766,
1,3-dibromo-5-(bromomethyl)benzene,
ALPHA,3,5-TRIBROMOBENZYL BROMIDE,
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| Complexity | 244 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.93g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.094g/mol |
| Monoisotopic Mass | 249.93g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 62.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number