| CAS Number | 604000-99-9 |
| Catalog Number | AG00ELP1(AGN-PC-01WDEJ) |
| Chemical Name | Benzoic acid, 4-formyl-3-nitro- (9CI) |
| IUPAC Name | 4-formyl-3-nitrobenzoic acid |
| InChI | InChI=1S/C8H5NO5/c10-4-6-2-1-5(8(11)12)3-7(6)9(13)14/h1-4H,(H,11,12) |
| InChI Key | NGLYFQZZXYWIRA-UHFFFAOYSA-N |
| MDL Number | MFCD18826156 |
| Molecular Formula | C8H5NO5 |
| Molecular Weight | 195.1290 |
| SMILES | C(=O)C1=C(C=C(C(=O)O)C=C1)[N+](=O)[O-] |
| Synonyms | 4-formyl-3-nitrobenzoic acid,
604000-99-9,
Benzoic acid, 4-formyl-3-nitro- (9CI),
4-carboxy-2-nitrobenzaldehyde,
SCHEMBL5646671,
NGLYFQZZXYWIRA-UHFFFAOYSA-N,
ZINC39082882,
AKOS027410637,
SC-47673,
FT-0766365,
Benzoicacid,4-formyl-3-nitro-,
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| Complexity | 259 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 195.017g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 195.13g/mol |
| Monoisotopic Mass | 195.017g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number