| CAS Number | 408335-80-8 |
| Catalog Number | AG00C6WF(AGN-PC-0RP80L) |
| Chemical Name | Benzoic acid, 4-hydroxy-2-methyl-5-nitro- (9CI) |
| IUPAC Name | 4-hydroxy-2-methyl-5-nitrobenzoic acid |
| InChI | InChI=1S/C8H7NO5/c1-4-2-7(10)6(9(13)14)3-5(4)8(11)12/h2-3,10H,1H3,(H,11,12) |
| InChI Key | LIDKLIGKTGJHFK-UHFFFAOYSA-N |
| MDL Number | MFCD18826158 |
| Molecular Formula | C8H7NO5 |
| Molecular Weight | 197.1449 |
| SMILES | Cc1cc(O)c(cc1C(O)=O)[N+]([O-])=O |
| Synonyms | 4-Hydroxy-2-methyl-5-nitrobenzoic acid,
408335-80-8,
Benzoic acid, 4-hydroxy-2-methyl-5-nitro- (9CI),
SCHEMBL2240139,
MFCD18826158,
ZINC39084407,
CM12808,
FCH1004021,
AJ-98106,
AK156481,
AX8290747,
CS-0061237,
C8H7NO5,
Benzoicacid,4-hydroxy-2-methyl-5-nitro-,
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| Complexity | 249 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 197.032g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 197.146g/mol |
| Monoisotopic Mass | 197.032g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number