| CAS Number | 875155-19-4 |
| Catalog Number | AG01DI5A(AGN-PC-00IWJ7) |
| Chemical Name | Methyl 2-amino-5-nitro-4-(trifluoromethyl)benzoate |
| IUPAC Name | methyl 2-amino-5-nitro-4-(trifluoromethyl)benzoate |
| InChI | InChI=1S/C9H7F3N2O4/c1-18-8(15)4-2-7(14(16)17)5(3-6(4)13)9(10,11)12/h2-3H,13H2,1H3 |
| InChI Key | YPFUHFOLSYLYNX-UHFFFAOYSA-N |
| MDL Number | MFCD26398821 |
| Molecular Formula | C9H7F3N2O4 |
| Molecular Weight | 264.1581 |
| SMILES | COC(=O)c1cc(c(cc1N)C(F)(F)F)[N+]([O-])=O |
| Synonyms | Methyl 2-amino-5-nitro-4-(trifluoromethyl)benzoate,
875155-19-4,
SCHEMBL2390749,
YPFUHFOLSYLYNX-UHFFFAOYSA-N,
2-amino-5-nitro-4-trifluoromethyl-benzoic acid methyl ester,
CS-0062150,
CID11965778,
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| Complexity | 342 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.036g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.16g/mol |
| Monoisotopic Mass | 264.036g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 98.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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