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Bicyclo[2.2.1]Heptane-2-Carboxylic Acid
CAS: 824-62-4 | C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-62-4
Molecular Formula:
C8H12O2
Molecular Mass:
140.18 g/mol
Names and Synonyms:
Bicyclo[2.2.1]Heptane-2-Carboxylic Acid
Bicyclo[2.2.1]heptane-2-carboxylic acid
2-Norbornanecarboxylic acid
2-Norcamphanecarboxylic acid
Identifiers:
SMILES:
O=C(O)C1CC2CCC1C2
InChI:
InChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)
Key Properties
Boiling Point
125-127 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
221-222 °C (sublm)
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 | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| 140.083729624 g/mol | RDKit | |
| Boiling Point | 125-127 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 | RDKit |
