| CAS Number | 190961-69-4 |
| Catalog Number | AG00ASZQ(AGN-PC-0A6P4R) |
| Chemical Name | Methyl 2-chloro-4-hydroxy-5-nitrobenzoate |
| IUPAC Name | methyl 2-chloro-4-hydroxy-5-nitrobenzoate |
| InChI | InChI=1S/C8H6ClNO5/c1-15-8(12)4-2-6(10(13)14)7(11)3-5(4)9/h2-3,11H,1H3 |
| InChI Key | WPAOCIDALGLUFF-UHFFFAOYSA-N |
| MDL Number | MFCD27578638 |
| Molecular Formula | C8H6ClNO5 |
| Molecular Weight | 231.5899 |
| SMILES | COC(=O)c1cc([N+](=O)[O-])c(cc1Cl)O |
| Synonyms | methyl 2-chloro-4-hydroxy-5-nitrobenzoate,
190961-69-4,
SCHEMBL1786384,
Benzoic acid, 2-chloro-4-hydroxy-5-nitro-, methyl ester,
WPAOCIDALGLUFF-UHFFFAOYSA-N,
ZINC97757081,
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| Complexity | 266 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.993g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.588g/mol |
| Monoisotopic Mass | 230.993g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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