| CAS Number | 40125-50-6 |
| Catalog Number | AG01BB9G |
| Chemical Name | 3,6-Dibromoisobenzofuran-1(3H)-one |
| IUPAC Name | 3,6-dibromo-3H-2-benzofuran-1-one |
| InChI | InChI=1S/C8H4Br2O2/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3,7H |
| InChI Key | CHJNGDOXAZNOPL-UHFFFAOYSA-N |
| MDL Number | MFCD18251666 |
| Molecular Formula | C8H4Br2O2 |
| Molecular Weight | 291.9242 |
| SMILES | C1=CC2=C(C=C1Br)C(=O)OC2Br |
| Synonyms | 3,6-Dibromoisobenzofuran-1(3H)-one,
40125-50-6,
3,6-dibromo-1,3-dihydro-2-benzofuran-1-one,
3,6-dibromo-2-benzofuran-1(3H)-one,
3,6-Dibromo-Phthalide,
SCHEMBL17075818,
CHJNGDOXAZNOPL-UHFFFAOYSA-N,
MFCD18251666,
AKOS024255960,
AS-43825,
1(3H)-Isobenzofuranone, 3,6-dibromo-,
|
| Complexity | 207 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.856g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 291.926g/mol |
| Monoisotopic Mass | 289.858g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number