| CAS Number | 195250-54-5 |
| Catalog Number | AG007RCY(AGN-PC-03799J) |
| Chemical Name | Methyl 2-chloro-4-hydroxy-5-iodobenzoate |
| IUPAC Name | methyl 2-chloro-4-hydroxy-5-iodobenzoate |
| InChI | InChI=1S/C8H6ClIO3/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3,11H,1H3 |
| InChI Key | QXEBRCLTJSLHPL-UHFFFAOYSA-N |
| MDL Number | MFCD29764384 |
| Molecular Formula | C8H6ClIO3 |
| Molecular Weight | 312.4889 |
| SMILES | COC(=O)c1cc(I)c(cc1Cl)O |
| Synonyms | methyl 2-chloro-4-hydroxy-5-iodobenzoate,
195250-54-5,
Benzoic acid, 2-chloro-4-hydroxy-5-iodo-, methyl ester,
SCHEMBL7948445,
CTK0A0552,
DTXSID30611188,
ZINC90513245,
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| Complexity | 200 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 311.905g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.487g/mol |
| Monoisotopic Mass | 311.905g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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