| CAS Number | 103441-60-7 |
| Catalog Number | AG0093NN(AGN-PC-0NVKQK) |
| Chemical Name | 2-Iodo-3-methyl-benzoic acid methyl ester |
| IUPAC Name | methyl 2-iodo-3-methylbenzoate |
| InChI | InChI=1S/C9H9IO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,1-2H3 |
| InChI Key | HQVMBKJRAJYZQK-UHFFFAOYSA-N |
| MDL Number | MFCD12923249 |
| Molecular Formula | C9H9IO2 |
| Molecular Weight | 276.0710 |
| SMILES | O=C(OC)C1=CC=CC(C)=C1I |
| Synonyms | Methyl 2-Iodo-3-methylbenzoate,
103441-60-7,
Benzoic acid, 2-iodo-3-methyl-, methyl ester,
ACMC-20m6an,
SCHEMBL3161423,
CTK0G7015,
DTXSID50552569,
HQVMBKJRAJYZQK-UHFFFAOYSA-N,
ZINC28278753,
AS02322,
2-Iodo-3-methylbenzoic acid methyl ester,
2-iodo-3-methyl-benzoic acid, methyl ester,
|
| Complexity | 170 |
| 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 | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 276.073g/mol |
| Monoisotopic Mass | 275.965g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number