| CAS Number | 871713-60-9 |
| Catalog Number | AG00IEEI(AGN-PC-0C89BB) |
| Chemical Name | N-(4-Bromothiophen-2-ylmethyl) phthalimide |
| IUPAC Name | 2-[(4-bromothiophen-2-yl)methyl]isoindole-1,3-dione |
| InChI | InChI=1S/C13H8BrNO2S/c14-8-5-9(18-7-8)6-15-12(16)10-3-1-2-4-11(10)13(15)17/h1-5,7H,6H2 |
| InChI Key | XEMDIIMSNFRKNO-UHFFFAOYSA-N |
| MDL Number | MFCD11040394 |
| Molecular Formula | C13H8BrNO2S |
| Molecular Weight | 322.1771 |
| SMILES | Brc1csc(c1)CN1C(=O)c2c(C1=O)cccc2 |
| Synonyms | N-(4-Bromothiophen-2-ylmethyl) phthalimide,
871713-60-9,
SCHEMBL8217760,
ZINC43687422,
AKOS011012194,
1H-Isoindole-1,3(2H)-dione, 2-[(4-bromo-2-thienyl)methyl]-,
2- -ISOINDOLE-1,3-DIONE,
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| Complexity | 352 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 320.946g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 322.176g/mol |
| Monoisotopic Mass | 320.946g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 65.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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