Molecule
Nadic Anhydride
CAS: 826-62-0 · C9H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 826-62-0
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
826-62-0
SMILES
O=C1OC(=O)C2C3C=CC(C3)C12
InChI Key
KNDQHSIWLOJIGP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2
Names and Synonyms
- Nadic Anhydride Synonym
- 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro- Synonym
- 5-Norbornene-2,3-dicarboxylic anhydride Synonym
- 3a,4,7,7a-Tetrahydro-4,7-methanoisobenzofuran-1,3-dione Synonym
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride Synonym
- 2-Norbornene-5,6-dicarboxylic anhydride Synonym
- 3,6-Methylene-1,2,3,6-tetrahydrophthalic anhydride Synonym
- 5-Norbornene-2,3-dicarboxylic acid anhydride Synonym
- 3,6-Methano-4-cyclohexene-1,2-dicarboxylic acid anhydride Synonym
- NSC 3999 Synonym
- 4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione Synonym
- Bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic anhydride Synonym
- Norbornenedicarboxylic anhydride Synonym
- 5,6-Norbornene-2,3-dicarboxylic acid anhydride Synonym
- Anhydride 647 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.15999999999997 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.42 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nadic_anhydride | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2C3C=CC(C3)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KNDQHSIWLOJIGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C | CAS Common Chemistry |
| Name | 5-Norbornene-2,3-dicarboxylic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.5080999999999999 | RDKit |
| 0.5081 | RDKit | |
| Molar Refractivity | 38.81600000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 164.04734411599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| Shift (ppm) | DEPT | Assignment |
|---|
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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Quick conversion
MW = 164.16 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
Related
Related molecules
Other compounds with formula C9H8O3.
