| CAS Number | 101580-96-5 |
| Catalog Number | AG0096ZN |
| Chemical Name | 2-Chloro-4-methyl-5-nitro-benzoic acid |
| IUPAC Name | 2-chloro-4-methyl-5-nitrobenzoic acid |
| InChI | InChI=1S/C8H6ClNO4/c1-4-2-6(9)5(8(11)12)3-7(4)10(13)14/h2-3H,1H3,(H,11,12) |
| InChI Key | QVOBSRFDFRRCNC-UHFFFAOYSA-N |
| MDL Number | MFCD27940870 |
| Molecular Formula | C8H6ClNO4 |
| Molecular Weight | 215.5905 |
| SMILES | CC1=C(C=C(C(=C1)Cl)C(=O)O)[N+](=O)[O-] |
| Synonyms | 2-chloro-4-methyl-5-nitrobenzoic acid,
101580-96-5,
Benzoic acid, 2-chloro-4-methyl-5-nitro-,
SCHEMBL1787646,
QVOBSRFDFRRCNC-UHFFFAOYSA-N,
ZINC117114442,
2-Chloro-4-methyl-5-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