| CAS Number | 33458-99-0 |
| Catalog Number | AG00CLCZ |
| Chemical Name | 2-chloro-4-methoxy-5-nitro-benzoic acid |
| IUPAC Name | 2-chloro-4-methoxy-5-nitrobenzoic acid |
| InChI | InChI=1S/C8H6ClNO5/c1-15-7-3-5(9)4(8(11)12)2-6(7)10(13)14/h2-3H,1H3,(H,11,12) |
| InChI Key | WDHCRWZNSBIWKL-UHFFFAOYSA-N |
| MDL Number | MFCD26395064 |
| Molecular Formula | C8H6ClNO5 |
| Molecular Weight | 231.5899 |
| SMILES | O=C(O)C1=CC([N+]([O-])=O)=C(OC)C=C1Cl |
| Synonyms | 2-chloro-4-methoxy-5-nitrobenzoic acid,
2-chloro-4-methoxy-5-nitro-benzoic acid,
33458-99-0,
SCHEMBL1784674,
WDHCRWZNSBIWKL-UHFFFAOYSA-N,
ZINC39278298,
AKOS005215760,
Benzoic acid, 2-chloro-4-methoxy-5-nitro-,
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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 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number