| CAS Number | 65495-45-6 |
| Catalog Number | AG01AFVN(AGN-PC-0OFAE3) |
| Chemical Name | 2-(4-chloro-3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione |
| IUPAC Name | 2-(4-chloro-3-oxobutyl)isoindole-1,3-dione |
| InChI | InChI=1S/C12H10ClNO3/c13-7-8(15)5-6-14-11(16)9-3-1-2-4-10(9)12(14)17/h1-4H,5-7H2 |
| InChI Key | QVJDIXRLHFMBFH-UHFFFAOYSA-N |
| MDL Number | MFCD13705311 |
| Molecular Formula | C12H10ClNO3 |
| Molecular Weight | 251.6657 |
| SMILES | ClCC(CCN1C(=O)C2=C(C=CC=C2)C1=O)=O |
| Synonyms | 2-(4-chloro-3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione,
65495-45-6,
ZINC40227617,
AKOS002337551,
N-(4-chloro-3-oxo-butyl)-phthalimide,
NE41595,
ST51066148,
2-(4-chloro-3-oxobutyl)benzo[c]azolidine-1,3-dione,
2-(4-chloro-3-oxobutyl)isoindoline-1,3-dione,
|
| Complexity | 332 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.666g/mol |
| Monoisotopic Mass | 251.035g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number