| CAS Number | 142494-70-0 |
| Catalog Number | AG00A09R(AGN-PC-01USGB) |
| Chemical Name | 2-Nitro-4-(trifluoromethoxy)benzoic acid |
| IUPAC Name | 2-nitro-4-(trifluoromethoxy)benzoic acid |
| InChI | InChI=1S/C8H4F3NO5/c9-8(10,11)17-4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14) |
| InChI Key | JANOFBIDZFXRKA-UHFFFAOYSA-N |
| MDL Number | MFCD13185756 |
| Molecular Formula | C8H4F3NO5 |
| Molecular Weight | 251.1163 |
| SMILES | c1cc(c(cc1OC(F)(F)F)N(=O)=O)C(=O)O |
| Synonyms | 2-NITRO-4-(TRIFLUOROMETHOXY)BENZOIC ACID,
142494-70-0,
SCHEMBL7683231,
JANOFBIDZFXRKA-UHFFFAOYSA-N,
ZINC141283430,
2-Nitro-4-trifluoromethoxybenzoic acid,
SC-37001,
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| Complexity | 313 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.004g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.117g/mol |
| Monoisotopic Mass | 251.004g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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