This chemical is called 3,3,3-Trifluorolactic acid methyl ester diisobutyl phosphate, and its IUPAC name is methyl 2-[bis(2-methylpropoxy)phosphoryloxy]-3,3,3-trifluoropropanoate. With the molecular formula of C12H22F3O6P, its molecular weight is 350.31. The CAS registry number of this chemical is 108682-57-1.
Other characteristics of the 3,3,3-Trifluorolactic acid methyl ester diisobutyl phosphate can be summarised as followings: (1)XLogP3-AA: 3.2; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 9; (4)Rotatable Bond Count: 10; (5)Exact Mass: 350.11061; (6)MonoIsotopic Mass: 350.11061; (7)Topological Polar Surface Area: 71.1; (8)Heavy Atom Count: 22; (9)Formal Charge: 0; (10)Complexity: 381; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 1; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1; (17)Feature 3D Acceptor Count: 2; (18)Feature 3D Hydrophobe Count:2.
You can still convert the following datas into molecular structure:
1.Canonical SMILES: CC(C)COP(=O)(OCC(C)C)OC(C(=O)OC)C(F)(F)F
2.InChI: InChI=1S/C12H22F3O6P/c1-8(2)6-19-22(17,20-7-9(3)4)21-10(11(16)18-5)12(13,14)15/h8-10H,6-7H2,1-5H3
3.InChIKey: PWBGRDQPMSIQLE-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | unreported | 890mg/kg (890mg/kg) | Bioorganicheskaya Khimiya. Bioorganic Chemistry. For English translation, see SJBCD5. Vol. 13, Pg. 33, 1987. Link to PubMed |
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View