| CAS Number | 67688-82-8 |
| Catalog Number | AG00FGYG(AGN-PC-0WRA3L) |
| Chemical Name | 4-Tert-butyl-3,5-dinitrobenzoic acid |
| IUPAC Name | 4-tert-butyl-3,5-dinitrobenzoic acid |
| InChI | InChI=1S/C11H12N2O6/c1-11(2,3)9-7(12(16)17)4-6(10(14)15)5-8(9)13(18)19/h4-5H,1-3H3,(H,14,15) |
| InChI Key | WHTXLZQPQJAELS-UHFFFAOYSA-N |
| MDL Number | MFCD20529168 |
| Molecular Formula | C11H12N2O6 |
| Molecular Weight | 268.2228 |
| SMILES | [O-][N+](=O)c1cc(cc(c1C(C)(C)C)[N+](=O)[O-])C(=O)O |
| Synonyms | 4-tert-butyl-3,5-dinitrobenzoic acid,
67688-82-8,
4-(tert-Butyl)-3,5-dinitrobenzoic acid,
AC1L95JR,
SCHEMBL10709158,
ZINC1679576,
KM3757,
AKOS022186898,
AJ-29577,
AX8284182,
V7248,
AE-562/43460178,
C11H12N2O6,
NSC48091,
CID413443,
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| Complexity | 368 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.07g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 268.225g/mol |
| Monoisotopic Mass | 268.07g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 129A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number