| CAS Number | 5613-33-2 |
| Catalog Number | AG01A0J0(AGN-PC-0SKKQB) |
| Chemical Name | 5-iodo-2,3-dimethylbenzoic acid |
| IUPAC Name | 5-iodo-2,3-dimethylbenzoic acid |
| InChI | InChI=1S/C9H9IO2/c1-5-3-7(10)4-8(6(5)2)9(11)12/h3-4H,1-2H3,(H,11,12) |
| InChI Key | TXXAODHCMYLXLB-UHFFFAOYSA-N |
| MDL Number | MFCD17276447 |
| Molecular Formula | C9H9IO2 |
| Molecular Weight | 276.0710 |
| SMILES | CC1=C(C)C(C(O)=O)=CC(I)=C1 |
| Synonyms | 5-iodo-2,3-dimethylbenzoic acid,
5613-33-2,
ZINC62348605,
AKOS012319436,
MCULE-1664541899,
NE36735,
Z1436185298,
|
| Complexity | 181 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 275.965g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 276.073g/mol |
| Monoisotopic Mass | 275.965g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number