Dimethyl 2-(4-nitro-2-trifluoromethylphenyl)malonate - CAS 1300730-68-0
Catalog: |
BB066785 |
Product Name: |
Dimethyl 2-(4-nitro-2-trifluoromethylphenyl)malonate |
CAS: |
1300730-68-0 |
Synonyms: |
Dimethyl 2-(4-nitro-2-trifluoromethylphenyl)malonate; dimethyl 2-[4-nitro-2-(trifluoromethyl)phenyl]propanedioate; Dimethyl2-(4-nitro-2-trifluoromethylphenyl)malonate |
IUPAC Name: | dimethyl 2-[4-nitro-2-(trifluoromethyl)phenyl]propanedioate |
Description: | Dimethyl 2-(4-nitro-2-trifluoromethylphenyl)malonate |
Molecular Weight: | 321.2 |
Molecular Formula: | C12H10F3NO6 |
Canonical SMILES: | COC(=O)C(C1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F)C(=O)OC |
InChI: | InChI=1S/C12H10F3NO6/c1-21-10(17)9(11(18)22-2)7-4-3-6(16(19)20)5-8(7)12(13,14)15/h3-5,9H,1-2H3 |
InChI Key: | UJDVQPIBEPTJNV-UHFFFAOYSA-N |
Complexity: | 431 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 321.04602153 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 9 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 321.04602153 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 98.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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