| CAS Number | 1378861-84-7 |
| Catalog Number | AG01BXF5 |
| Chemical Name | Methyl 5-bromo-3-iodo-2-methylbenzoate |
| IUPAC Name | methyl 5-bromo-3-iodo-2-methylbenzoate |
| InChI | InChI=1S/C9H8BrIO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,1-2H3 |
| InChI Key | MNRJEGYAUYBNRW-UHFFFAOYSA-N |
| MDL Number | MFCD20526670 |
| Molecular Formula | C9H8BrIO2 |
| Molecular Weight | 354.9671 |
| SMILES | COC(C1=C(C)C(I)=CC(Br)=C1)=O |
| Synonyms | methyl 5-bromo-3-iodo-2-methylbenzoate,
1378861-84-7,
ZINC93097630,
AKOS017974953,
|
| Complexity | 198 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 353.875g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 354.969g/mol |
| Monoisotopic Mass | 353.875g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number