| CAS Number | 14034-90-3 |
| Catalog Number | AG01E7LA |
| Chemical Name | 2-Tert-butyl-5-nitrobenzoic acid |
| IUPAC Name | 2-tert-butyl-5-nitrobenzoic acid |
| InChI | InChI=1S/C11H13NO4/c1-11(2,3)9-5-4-7(12(15)16)6-8(9)10(13)14/h4-6H,1-3H3,(H,13,14) |
| InChI Key | VCLKPBOYESSDNR-UHFFFAOYSA-N |
| MDL Number | MFCD09965934 |
| Molecular Formula | C11H13NO4 |
| Molecular Weight | 223.2252 |
| SMILES | CC(C1=C(C(O)=O)C=C([N+]([O-])=O)C=C1)(C)C |
| Synonyms | 2-tert-butyl-5-nitrobenzoic acid,
SCHEMBL394897,
CTK7I6751,
VCLKPBOYESSDNR-UHFFFAOYSA-N,
2-(tert-butyl)-5-nitrobenzoic acid,
SBB096493,
ZINC19801485,
14034-90-3,
Benzoic acid, 2-(1,1-dimethylethyl)-5-nitro-,
2-tert-butyl-5-nitro-benzoic acid,
CID11958951,
AE-562/43286959,
|
| Complexity | 289 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 223.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 223.228g/mol |
| Monoisotopic Mass | 223.084g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number