| CAS Number | 1708958-91-1 |
| Catalog Number | AG00HZI8 |
| Chemical Name | 4-Bromo-5-Methyl-2-nitrobenzoic acid |
| IUPAC Name | 4-bromo-5-methyl-2-nitrobenzoic acid |
| InChI | InChI=1S/C8H6BrNO4/c1-4-2-5(8(11)12)7(10(13)14)3-6(4)9/h2-3H,1H3,(H,11,12) |
| InChI Key | WKLFXBXUSBBVQO-UHFFFAOYSA-N |
| MDL Number | MFCD28127184 |
| Molecular Formula | C8H6BrNO4 |
| Molecular Weight | 260.0415 |
| SMILES | OC(=O)c1cc(C)c(cc1[N+](=O)[O-])Br |
| Synonyms | 4-Bromo-5-Methyl-2-nitrobenzoic acid,
1708958-91-1,
SCHEMBL16676395,
WKLFXBXUSBBVQO-UHFFFAOYSA-N,
ZINC216701245,
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| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.948g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 260.043g/mol |
| Monoisotopic Mass | 258.948g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number