Back to Search
Molecule
5-Norbornene-2,3-Dicarboxylic Acid
CAS: 3813-52-3 · C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3813-52-3
- Molecular Formula
- C9H10O4
- Molecular Mass
- 182.17 g/mol
Identifiers
CAS Registry Number
3813-52-3
SMILES
O=C(O)C1C2C=CC(C2)C1C(=O)O
InChI Key
NIDNOXCRFUCAKQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)
Names and Synonyms
- 5-Norbornene-2,3-Dicarboxylic Acid Synonym
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid Synonym
- 5-Norbornene-2,3-dicarboxylic acid Synonym
- 3,6-Endomethylene-4-cyclohexene-1,2-dicarboxylic acid Synonym
- endo-Methylenetetrahydrophthalic acid Synonym
- 1,2-Benzenedicarboxylic acid, 1,2,3,6-tetrahydro-3,6-endo-methylene- Synonym
- 3,6-Endomethylenephthalic acid, tetrahydro- Synonym
- Bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid Synonym
- 3,6-Methano-4-cyclohexene-1,2-dicarboxylic acid Synonym
- NSC 62668 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.175 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C2C=CC(C2)C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NIDNOXCRFUCAKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-179 °C | CAS Common Chemistry |
| Name | 5-Norbornene-2,3-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.5939000000000001 | RDKit |
| 0.5939 | RDKit | |
| Molar Refractivity | 42.98860000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 182.0579088 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
Convert
Quick conversion
MW = 182.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4.
