| CAS Number | 1260834-31-8 |
| Catalog Number | AG009YSY(AGN-PC-09RXVN) |
| Chemical Name | 2-Cyano-3-nitrobenzoic acid |
| IUPAC Name | 2-cyano-3-nitrobenzoic acid |
| InChI | InChI=1S/C8H4N2O4/c9-4-6-5(8(11)12)2-1-3-7(6)10(13)14/h1-3H,(H,11,12) |
| InChI Key | DFPVVWZPOOLICC-UHFFFAOYSA-N |
| MDL Number | MFCD09745182 |
| Molecular Formula | C8H4N2O4 |
| Molecular Weight | 192.1284 |
| SMILES | OC(=O)C1=C(C#N)C(=CC=C1)[N+]([O-])=O |
| Synonyms | 2-CYANO-3-NITROBENZOIC ACID,
1260834-31-8,
AK110667,
nitrocyanobenzoic acid,
DTXSID20697219,
4998AA,
FCH869538,
MFCD09745182,
ZINC85210608,
AKOS006332433,
DS-4920,
SC-41313,
AJ-126679,
AX8239475,
ST24040501,
C8H4N2O4,
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| Complexity | 300 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 192.017g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 192.13g/mol |
| Monoisotopic Mass | 192.017g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 107A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number