| CAS Number | 103877-78-7 |
| Catalog Number | AG01BEFF(AGN-PC-00NDMO) |
| Chemical Name | 5-Fluoro-4-methyl-2-nitrobenzoic acid |
| IUPAC Name | 5-fluoro-4-methyl-2-nitrobenzoic acid |
| InChI | InChI=1S/C8H6FNO4/c1-4-2-7(10(13)14)5(8(11)12)3-6(4)9/h2-3H,1H3,(H,11,12) |
| InChI Key | CFFQWWSEJHPZJD-UHFFFAOYSA-N |
| MDL Number | MFCD28063998 |
| Molecular Formula | C8H6FNO4 |
| Molecular Weight | 199.1359 |
| SMILES | OC(=O)c1cc(F)c(cc1[N+](=O)[O-])C |
| Synonyms | 5-fluoro-4-methyl-2-nitrobenzoic acid,
103877-78-7,
SCHEMBL10630877,
CFFQWWSEJHPZJD-UHFFFAOYSA-N,
ZINC34119725,
2-nitro-4-methyl-5-fluoro-benzoic acid,
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| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 199.028g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 199.137g/mol |
| Monoisotopic Mass | 199.028g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
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