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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
Names and Synonyms:
5-Norbornene-2,3-Dicarboxylic Acid
Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
5-Norbornene-2,3-dicarboxylic acid
3,6-Endomethylene-4-cyclohexene-1,2-dicarboxylic acid
endo-Methylenetetrahydrophthalic acid
1,2-Benzenedicarboxylic acid, 1,2,3,6-tetrahydro-3,6-endo-methylene-
3,6-Endomethylenephthalic acid, tetrahydro-
Bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid
3,6-Methano-4-cyclohexene-1,2-dicarboxylic acid
NSC 62668
Identifiers:
SMILES:
O=C(O)C1C2C=CC(C2)C1C(=O)O
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)
Key Properties
Melting Point
177-179 °C
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.0579088 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 |
| Molar Refractivity | 42.98860000000001 | RDKit |
