| CAS Number | 322765-94-6 |
| Catalog Number | AG019ETK |
| Chemical Name | 2,2,2-Trichloroethyl 2-bromo-2-(3,4-dimethoxyphenyl)acetate |
| IUPAC Name | 2,2,2-trichloroethyl 2-bromo-2-(3,4-dimethoxyphenyl)acetate |
| InChI | InChI=1S/C12H12BrCl3O4/c1-18-8-4-3-7(5-9(8)19-2)10(13)11(17)20-6-12(14,15)16/h3-5,10H,6H2,1-2H3 |
| InChI Key | PPKJHJLORFAYPZ-UHFFFAOYSA-N |
| MDL Number | MFCD30145641 |
| Molecular Formula | C12H12BrCl3O4 |
| Molecular Weight | 406.4843 |
| SMILES | COc1ccc(cc1OC)C(Br)C(=O)OCC(Cl)(Cl)Cl |
| Synonyms | 2,2,2-trichloroethyl 2-bromo-2-(3,4-dimethoxyphenyl)acetate,
322765-94-6,
MFCD30145641,
BC600126,
CS-0059813,
alpha-Bromo-3,4-dimethoxybenzeneacetic acid 2,2,2-trichloroethyl ester,
CID11441131,
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| Complexity | 324 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.898g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 406.478g/mol |
| Monoisotopic Mass | 403.898g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 44.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
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Certificate of Analysis
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