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Molecule
3-Chlorotricyclo[3.3.1.13,7]Decane-1-Carboxylic Acid
CAS: 34859-74-0 · C11H15ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34859-74-0
- Molecular Formula
- C11H15ClO2
- Molecular Mass
- 214.69 g/mol
Identifiers
CAS Registry Number
34859-74-0
SMILES
O=C(O)C12CC3CC(CC(Cl)(C3)C1)C2
InChI Key
GMOBHRQSNDDZAD-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)
Names and Synonyms
- 3-Chlorotricyclo[3.3.1.13,7]Decane-1-Carboxylic Acid Synonym
- Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-chloro- Synonym
- 1-Adamantanecarboxylic acid, 3-chloro- Synonym
- 3-Chlorotricyclo[3.3.1.13,7]decane-1-carboxylic acid Synonym
- 3-Chloro-1-adamantanecarboxylic acid Synonym
- 1-Chloro-3-adamantanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.69 g/mol | CAS Common Chemistry |
| 214.69199999999995 g/mol | RDKit | |
| 214.692 g/mol | RDKit | |
| 214.689 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C12CC3CC(CC(Cl)(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15ClO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GMOBHRQSNDDZAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | 3-Chlorotricyclo[3.3.1.13,7]decane-1-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.6488000000000014 | RDKit |
| 2.6488 | RDKit | |
| Molar Refractivity | 53.33480000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 214.0760574 g/mol | RDKit |
| Boiling Point | 130 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 214.69 g/mol. Edit any field — others recompute live.
