| CAS Number | 68255-77-6 |
| Catalog Number | AG006CYP(AGN-PC-0NKJ5U) |
| Chemical Name | 4-Chloro-2-methoxy-5-nitro-benzoic acid |
| IUPAC Name | 4-chloro-2-methoxy-5-nitrobenzoic acid |
| InChI | InChI=1S/C8H6ClNO5/c1-15-7-3-5(9)6(10(13)14)2-4(7)8(11)12/h2-3H,1H3,(H,11,12) |
| InChI Key | RSBXOVZBSUWTCT-UHFFFAOYSA-N |
| MDL Number | MFCD16873038 |
| Molecular Formula | C8H6ClNO5 |
| Molecular Weight | 231.5899 |
| SMILES | COC1=C(C(O)=O)C=C([N+]([O-])=O)C(Cl)=C1 |
| Synonyms | 4-Chloro-2-methoxy-5-nitrobenzoic acid,
68255-77-6,
4-chloro-2-methoxy-5-nitro-benzoic acid,
2-methoxy-4-chloro-5-nitrobenzoic acid,
SCHEMBL6218143,
4-Chloro-5-nitro-o-anisic acid,
CTK1J2360,
DTXSID00511424,
RSBXOVZBSUWTCT-UHFFFAOYSA-N,
ZINC39311715,
AKOS005147257,
QC-8537,
4-chloro-5-nitro-2-methoxybenzoic acid,
AJ-99754,
AB0097307,
Benzoic acid, 4-chloro-2-methoxy-5-nitro-,
Z-8213,
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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
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