1-Cyclopropyl-3-[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]-1,3-propanedione - CAS 141112-23-4
Catalog: |
BB068953 |
Product Name: |
1-Cyclopropyl-3-[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]-1,3-propanedione |
CAS: |
141112-23-4 |
Synonyms: |
1-Cyclopropyl-3-[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]-1,3-propanedione; 1-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-dione |
IUPAC Name: | 1-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-dione |
Description: | 1-Cyclopropyl-3-[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]-1,3-propanedione is an intermediate in the synthesis of derivatives of isoxaflutole (I918140), a herbicide used for weed control. |
Molecular Weight: | 334.31 |
Molecular Formula: | C14H13F3O4S |
Canonical SMILES: | CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)CC(=O)C2CC2 |
InChI: | InChI=1S/C14H13F3O4S/c1-22(20,21)13-6-9(14(15,16)17)4-5-10(13)12(19)7-11(18)8-2-3-8/h4-6,8H,2-3,7H2,1H3 |
InChI Key: | PNKKCZZHKCPCME-UHFFFAOYSA-N |
Solubility: | Chloroform, DCM, Ethyl Acetate |
Appearance: | Light Yellow Solid |
Complexity: | 558 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 334.04866455 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 334.04866455 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 76.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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