1-Cyclopropyl-3-[2-(methylthio)-4-(trifluoromethyl)phenyl]-1,3-propanedione - CAS 161462-35-7
Catalog: |
BB055696 |
Product Name: |
1-Cyclopropyl-3-[2-(methylthio)-4-(trifluoromethyl)phenyl]-1,3-propanedione |
CAS: |
161462-35-7 |
Synonyms: |
1-Cyclopropyl-3-[2-(methylthio)-4-(trifluoromethyl)phenyl]-1,3-propanedione; 1-CYCLOPROPYL-3-(2-METHYLTHIO-4-TRIFLUOROMETHYLPHENYL)-1,3-PROPANEDIONE; 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione; 1-cyclopropyl-3-(2-methylthio-4-trifluoromethylphenyl)propane-1,3-dione |
IUPAC Name: | 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione |
Description: | 1-Cyclopropyl-3-[2-(methylthio)-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: | 302.31 |
Molecular Formula: | C14H13F3O2S |
Canonical SMILES: | CSC1=C(C=CC(=C1)C(F)(F)F)C(=O)CC(=O)C2CC2 |
InChI: | InChI=1S/C14H13F3O2S/c1-20-13-6-9(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: | OYNXTMQAMZKUPL-UHFFFAOYSA-N |
Solubility: | Chloroform, DCM, Ethyl Acetate |
Appearance: | Yellow Solid |
GHS Hazard Statement: | H373 **: Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] |
Precautionary Statement: | P260, P273, P319, P391, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111848469-A | Isoxazole herbicide intermediate and preparation method thereof | 20190425 |
CN-111825583-A | Preparation method of isoxazole herbicide intermediate | 20190423 |
CN-109824560-B | Preparation method of 1-cyclopropyl-3- (2-methylthio-4-trifluoromethylphenyl) propane-1, 3-dione | 20190311 |
WO-2016086722-A1 | Preparation method for isoxazole compound and intermediate thereof | 20141202 |
US-2005288516-A1 | Use of a device or devices, such as a convergent divergent funnel mixer, to optimize the available reaction volume, the raw material feed ratios and the weight hourly space velocity in a tube reactor | 20040628 |
US-2003055292-A1 | Preparation of ketones from aldehydes | 20010329 |
US-6545185-B1 | Preparation of ketones from aldehydes | 20010329 |
US-2002040159-A1 | Preparation of substituted aromatic carboxylic acid esters | 19990409 |
US-6337418-B1 | Preparation of C1-C5 alkyl esters of nitro or thioether substituted aromatic carboxylic acids | 19990409 |
US-7094919-B2 | Preparation of substituted aromatic carboxylic acid esters | 19990409 |
Complexity: | 390 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 302.05883531 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 302.05883531 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 59.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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