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Basic Description
| Synonyms | (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione | 1,2,3,6-Tetrahydro phthalimide | CHEBI:194654 | DTXCID8021220 | AKOS015901316 | SCHEMBL1568503 | Q-101145 | cis-.DELTA.4-Tetrahydrophthalimide | (3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3 |
|---|---|
| Specifications & Purity | ≥96% |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Isoindoles and derivatives
- Subclass Isoindolines
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Class
Isoindoles and derivatives
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Superclass
Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoindoles and derivatives |
| Subclass | Isoindolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoindolones |
| Alternative Parents | Isoindoles Pyrrolidine-2-ones N-unsubstituted carboxylic acid imides Dicarboximides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Isoindolone - Isoindole - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Carboxylic acid imide, n-unsubstituted - Lactam - Carboxylic acid derivative - Azacycle - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 488186738 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488186738 |
| IUPAC Name | (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione |
| INCHI | InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+ |
| InChIKey | CIFFBTOJCKSRJY-OLQVQODUSA-N |
| Smiles | C1C=CCC2C1C(=O)NC2=O |
| Isomeric SMILES | C1C=CC[C@H]2[C@@H]1C(=O)NC2=O |
| WGK Germany | 3 |
| Molecular Weight | 151.16 |
| Beilstein | 82338 |
| Reaxy-Rn | 128764 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128764&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 K2404179 |
Certificate of Analysis | Jul 29, 2024 | C101947 |
| K2404184 |
Certificate of Analysis | Jul 29, 2024 | C101947 |
| K2404198 |
Certificate of Analysis | Jul 29, 2024 | C101947 |
| H2409248 |
Certificate of Analysis | Jun 12, 2024 | C101947 |
| H1230044 |
Certificate of Analysis | Jun 04, 2024 | C101947 |
| C2320567 |
Certificate of Analysis | Jan 15, 2023 | C101947 |
| C1915171 |
Certificate of Analysis | Jan 15, 2023 | C101947 |
Chemical and Physical Properties
| Solubility | Soluble in Methanol |
|---|---|
| Flash Point(°F) | 352.4 °F |
| Flash Point(°C) | 178 °C |
| Melt Point(°C) | 131-138°C |
| Molecular Weight | 151.160 g/mol |
| XLogP3 | 0.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 151.063 Da |
| Monoisotopic Mass | 151.063 Da |
| Topological Polar Surface Area | 46.200 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 220.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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