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Molecule
1,2,3,6-Tetrahydrophthalimide
CAS: 85-40-5 · C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85-40-5
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
85-40-5
SMILES
O=C1N=C(O)C2CC=CCC12
InChI Key
CIFFBTOJCKSRJY-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,2,3,6-Tetrahydrophthalimide Systematic Name
- 1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro- Synonym
- 4-Cyclohexene-1,2-dicarboximide Synonym
- 3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione Synonym
- Δ4-Tetrahydrophthalimide Synonym
- Tetrahydrophthalimide Synonym
- Tetrahydrophthalic acid imide Synonym
- 1,2,3,6-Tetrahydrophthalimide Synonym
- NSC 59011 Synonym
- 3a,4,7,7a-Tetrahydroisoindole-1,3-dione Synonym
- 2,3,3a,4,7,7a-Hexahydro-1H-isoindole-1,3-dione Synonym
- THPI Synonym
- 3-Hydroxy-3a,4,7,7a-tetrahydro-1H-isoindol-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16499999999996 g/mol | RDKit | |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2CC=CCC12 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=CIFFBTOJCKSRJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136.5 °C | CAS Common Chemistry |
| Name | 1,2,3,6-Tetrahydrophthalimide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 1.0655000000000001 | RDKit |
| 1.0655 | RDKit | |
| 0.98 | chempirical lib | |
| Molar Refractivity | 40.42480000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
| Boiling Point | 145 °C @ 1.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
