| CAS Number | 866039-51-2 |
| Catalog Number | AG00IPXV(AGN-PC-0WAUV6) |
| Chemical Name | 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate |
| IUPAC Name | dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate |
| InChI | InChI=1S/C12H10F3NO6/c1-21-10(17)9(11(18)22-2)7-5-6(12(13,14)15)3-4-8(7)16(19)20/h3-5,9H,1-2H3 |
| InChI Key | XLFFYSUFEZLRHR-UHFFFAOYSA-N |
| MDL Number | MFCD03787568 |
| Molecular Formula | C12H10F3NO6 |
| Molecular Weight | 321.2061 |
| SMILES | FC(F)(F)C1(=CC(=C([N+](=O)[O-])C=C1)C(C(=O)OC)C(=O)OC) |
| Synonyms | 866039-51-2,
1,3-dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate,
Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]-malonate,
dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]malonate,
Dimethyl 2-(2-nitro-5-(trifluoromethyl)phenyl)malonate,
AC1LS135,
CTK6I7261,
KS-00001XZT,
ZINC1393668,
MFCD03787568,
AKOS005070724,
MCULE-5148649589,
RP16491,
AJ-25547,
TR-063564,
5W-0092,
dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate,
ZINC01393668,
CID1480687,
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| Complexity | 431 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 321.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 321.208g/mol |
| Monoisotopic Mass | 321.046g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 98.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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