| CAS Number | 1018473-24-9 |
| Catalog Number | AG01FBG4(AGN-PC-3H49J6) |
| Chemical Name | Ethyl 3-bromo-5-(trifluoromethyl)benzoate |
| IUPAC Name | ethyl 3-bromo-5-(trifluoromethyl)benzoate |
| InChI | InChI=1S/C10H8BrF3O2/c1-2-16-9(15)6-3-7(10(12,13)14)5-8(11)4-6/h3-5H,2H2,1H3 |
| InChI Key | PWFLIKVCIABLJY-UHFFFAOYSA-N |
| MDL Number | MFCD14698180 |
| Molecular Formula | C10H8BrF3O2 |
| Molecular Weight | 297.0685 |
| SMILES | BrC=1C=C(C(=O)OCC)C=C(C1)C(F)(F)F |
| Synonyms | ETHYL 3-BROMO-5-(TRIFLUOROMETHYL)BENZOATE,
1018473-24-9,
SCHEMBL671602,
ZINC47202679,
AKOS026671418,
SC-38507,
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| Complexity | 255 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 295.966g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 297.071g/mol |
| Monoisotopic Mass | 295.966g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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