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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 Weight:
151.16499999999996 g/mol
Names and Synonyms:
1,2,3,6-Tetrahydrophthalimide
3-Hydroxy-3a,4,7,7a-tetrahydro-1H-isoindol-1-one
THPI
2,3,3a,4,7,7a-Hexahydro-1H-isoindole-1,3-dione
3a,4,7,7a-Tetrahydroisoindole-1,3-dione
NSC 59011
1,2,3,6-Tetrahydrophthalimide
Tetrahydrophthalic acid imide
Tetrahydrophthalimide
Δ4-Tetrahydrophthalimide
3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione
4-Cyclohexene-1,2-dicarboximide
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-
Identifiers:
SMILES:
O=C1N=C(O)C2CC=CCC12
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.17 g/mol | Legacy Database |
| cas-boiling-point | 145 °C @ Press: 1.0 Torr | Legacy Database | |
| cas-canonical-smile | O=C1NC(=O)C2CC=CCC12 | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=CIFFBTOJCKSRJY-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 135-136.5 °C | Legacy Database | |
| cas-name | 1,2,3,6-Tetrahydrophthalimide | Legacy Database | |
| LogP | 1.0655000000000001 | RDKit | |
| Molecular | Molecular Weight | 151.16499999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 49.66 Ų | RDKit |
| Molar | Molar Refractivity | 40.42480000000001 | RDKit |
