| CAS Number | 1339780-72-1 |
| Catalog Number | AG01DSST(AGN-PC-0WCWON) |
| Chemical Name | 3-Bromo-4-(2,2-difluoroethoxy)benzoic acid |
| IUPAC Name | 3-bromo-4-(2,2-difluoroethoxy)benzoic acid |
| InChI | InChI=1S/C9H7BrF2O3/c10-6-3-5(9(13)14)1-2-7(6)15-4-8(11)12/h1-3,8H,4H2,(H,13,14) |
| InChI Key | QIJZGSPPPKLMTQ-UHFFFAOYSA-N |
| MDL Number | MFCD17284344 |
| Molecular Formula | C9H7BrF2O3 |
| Molecular Weight | 281.0509 |
| SMILES | OC(C1=CC(Br)=C(OCC(F)F)C=C1)=O |
| Synonyms | 3-bromo-4-(2,2-difluoroethoxy)benzoic acid,
1339780-72-1,
ZINC62702976,
AKOS012350639,
3-Bromo-4-(2,2-difluoro-ethoxy)-benzoic acid,
A1-03558,
|
| Complexity | 225 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 279.955g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 281.053g/mol |
| Monoisotopic Mass | 279.955g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
Lot Number