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Himic Anhydride
CAS: 2746-19-2 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2746-19-2
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
2746-19-2
SMILES
O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChI Key
KNDQHSIWLOJIGP-RNGGSSJXNA-N
InChI
InChI=1/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6+,7-
Names and Synonyms
- Himic Anhydride Common Name
- 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3aR,4R,7S,7aS)-rel- Synonym
- exo-5-Norbornene-1,2-dicarboxylic anhydride Synonym
- exo-Nadic anhydride Synonym
- cis-Norbornene-exo-2,3-dicarboxylic anhydride Synonym
- NSC 110659 Synonym
- cis-5-Norbornene-exo-2,3-dicarboxylic anhydride Synonym
- exo-2,3-Norbornenedicarboxylic acid anhydride Synonym
- exo-Carbic anhydride Synonym
- exo,exo-2,3-Norborn-5-enedicarboxylic anhydride Synonym
- cis-5-Norbornene-exo-anhydride Synonym
- NAH Synonym
- cis-5-Norbornene-exo-2,3-dicarboxylic anhydride Synonym
- exo-Norbornene dicarboxylic anhydride Synonym
- 5-Norbornene-2,3-dicarboxylic anhydride, cis-exo- Synonym
- 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3aα,4β,7β,7aα)- Synonym
- rel-(3aR,4R,7S,7aS)-3a,4,7,7a-Tetrahydro-4,7-methanoisobenzofuran-1,3-dione Synonym
- exo-cis-3,6-endo-Methylene-Δ4-tetrahydrophthalic anhydride Synonym
- exo-3,6-Methylene-1,2,3,6-tetrahydrophthalic anhydride Synonym
- exo-3,6-Methylene-4-cyclohexene-1,2-dicarboxylic anhydride Synonym
- exo-5-Norbornene-2,3-dicarboxylic anhydride Synonym
- Himic anhydride Synonym
- exo-cis-5-Norbornene-2,3-dicarboxylic anhydride Synonym
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid exo-anhydride 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 | |
| Canonical SMILES | O=C1OC(=O)C2C3C=CC(C3)C12 | CAS Common Chemistry |
| InChI | InChI=1/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6+,7- | CAS Common Chemistry |
| InChI Key | InChIKey=KNDQHSIWLOJIGP-RNGGSSJXNA-N | CAS Common Chemistry |
| Melting Point | 167.5-168 °C | CAS Common Chemistry |
| Name | Himic 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
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C9H8O3.
