| CAS Number | 34633-67-5 |
| Catalog Number | AG01C26T |
| Chemical Name | 5-Chloro-4-Methyl-2-Nitrobenzoic Acid |
| IUPAC Name | 5-chloro-4-methyl-2-nitrobenzoic acid |
| InChI | InChI=1S/C8H6ClNO4/c1-4-2-7(10(13)14)5(8(11)12)3-6(4)9/h2-3H,1H3,(H,11,12) |
| InChI Key | AFGAORZJNYXGEV-UHFFFAOYSA-N |
| MDL Number | MFCD29047601 |
| Molecular Formula | C8H6ClNO4 |
| Molecular Weight | 215.5905 |
| SMILES | CC1=C(Cl)C=C(C(O)=O)C([N+]([O-])=O)=C1 |
| Synonyms | 5-chloro-4-methyl-2-nitrobenzoic acid,
34633-67-5,
SCHEMBL11614707,
ZINC150074970,
5-chloro-4-methyl-2-nitro-benzoic acid,
|
| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 214.999g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 215.589g/mol |
| Monoisotopic Mass | 214.999g/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 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number