| CAS Number | 605668-92-6 |
| Catalog Number | AG003O3X(AGN-PC-0SWN0B) |
| Chemical Name | Benzyl 2-cyano-2-(2-nitro-5-(trifluoromethyl)phenyl)acetate |
| IUPAC Name | benzyl 2-cyano-2-[2-nitro-5-(trifluoromethyl)phenyl]acetate |
| InChI | InChI=1S/C17H11F3N2O4/c18-17(19,20)12-6-7-15(22(24)25)13(8-12)14(9-21)16(23)26-10-11-4-2-1-3-5-11/h1-8,14H,10H2 |
| InChI Key | KXVPEFWSHRPGBO-UHFFFAOYSA-N |
| MDL Number | MFCD09800639 |
| Molecular Formula | C17H11F3N2O4 |
| Molecular Weight | 364.2754 |
| SMILES | [O-][N+](=O)C1=CC=C(C=C1C(C#N)C(=O)OCC1=CC=CC=C1)C(F)(F)F |
| Synonyms | 605668-92-6,
CYANO-(2-NITRO-5-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID BENZYL ESTER,
Benzyl 2-cyano-2-(2-nitro-5-(trifluoromethyl)phenyl)acetate,
Benzyl 2-cyano-2-[2-nitro-5-(trifluoromethyl)phenyl]acetate,
Cyano-(2-nitro-5-trifluoromethyl-phenyl)acetic acid benzyl ester,
BENZYL ALPHA-CYANO-2-NITRO-5-(TRIFLUOROMETHYL)PHENYLACETATE,
CTK7C5028,
6549AE,
BBL100485,
MFCD09800639,
STL554279,
AKOS005254459,
TR-048472,
X-4074,
benzyl cyano[2-nitro-5-(trifluoromethyl)phenyl]acetate,
Benzyl ?-cyano-2-nitro-5-(trifluoromethyl)phenylacetate,
Benzyl |A-cyano-2-nitro-5-(trifluoromethyl)phenylacetate,
2-[2-Nitro-5-(trifluoromethyl)phenyl]-2-cyanoacetic acid benzyl ester,
C17H11F3N2O4,
CID10861419,
2-cyano-2-[2-nitro-5-(trifluoromethyl)phenyl]-3-phenylpropan,
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| Complexity | 561 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 364.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 364.28g/mol |
| Monoisotopic Mass | 364.067g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 95.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
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Certificate of Analysis
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