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Molecule
Bicyclo[2.2.1]Heptane-2-Carboxylic Acid
CAS: 824-62-4 · C8H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 824-62-4
- Molecular Formula
- C8H12O2
- Molecular Mass
- 140.18 g/mol
Identifiers
CAS Registry Number
824-62-4
SMILES
O=C(O)C1CC2CCC1C2
InChI Key
JESWDXIHOJGWBP-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)
Names and Synonyms
- Bicyclo[2.2.1]Heptane-2-Carboxylic Acid Synonym
- Bicyclo[2.2.1]heptane-2-carboxylic acid Synonym
- 2-Norbornanecarboxylic acid Synonym
- 2-Norcamphanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC2CCC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JESWDXIHOJGWBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221-222 °C (sublm) | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]heptane-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5072 | RDKit |
| Molar Refractivity | 36.5738 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 140.083729624 g/mol | RDKit |
| Boiling Point | 125-127 °C @ 13 Torr | CAS Common Chemistry |
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
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MW = 140.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O2.
