| CAS Number | 90924-01-9 |
| Catalog Number | AG00H2JQ(AGN-PC-0002BQ) |
| Chemical Name | 4-Cyano-3,5-dimethylbenzoic acid |
| IUPAC Name | 4-cyano-3,5-dimethylbenzoic acid |
| InChI | InChI=1S/C10H9NO2/c1-6-3-8(10(12)13)4-7(2)9(6)5-11/h3-4H,1-2H3,(H,12,13) |
| InChI Key | DNOXFFNRMSJGBK-UHFFFAOYSA-N |
| MDL Number | MFCD14582959 |
| Molecular Formula | C10H9NO2 |
| Molecular Weight | 175.1840 |
| SMILES | C(#N)C1=C(C=C(C(=O)O)C=C1C)C |
| Synonyms | 4-Cyano-3,5-dimethylbenzoic acid,
90924-01-9,
Benzoic acid, 4-cyano-3,5-dimethyl-,
SCHEMBL474019,
DNOXFFNRMSJGBK-UHFFFAOYSA-N,
4-cyano-3,5-dimethyl-benzoic acid,
MFCD14582959,
ZINC34203551,
AKOS027258278,
AS-44489,
Z2832012487,
|
| Complexity | 241 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 175.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 175.187g/mol |
| Monoisotopic Mass | 175.063g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 61.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number