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Molecule
1-Chloroadamantane
CAS: 935-56-8 · C10H15Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 935-56-8
- Molecular Formula
- C10H15Cl
- Molecular Mass
- 170.68 g/mol
Identifiers
CAS Registry Number
935-56-8
SMILES
ClC12CC3CC(CC(C3)C1)C2
InChI Key
OZNXTQSXSHODFR-UHFFFAOYSA-N
InChI
InChI=1S/C10H15Cl/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
Names and Synonyms
- 1-Chloroadamantane Synonym
- Tricyclo[3.3.1.13,7]decane, 1-chloro- Synonym
- Adamantane, 1-chloro- Synonym
- 1-Chlorotricyclo[3.3.1.13,7]decane Synonym
- 1-Chloroadamantane Synonym
- Adamantyl chloride Synonym
- 1-Adamantyl chloride Synonym
- 3-Chloroadamantane Synonym
- NSC 143629 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.68 g/mol | CAS Common Chemistry |
| 170.68299999999994 g/mol | RDKit | |
| 170.683 g/mol | RDKit | |
| Canonical SMILES | ClC12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15Cl/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OZNXTQSXSHODFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168.5-169.5 °C | CAS Common Chemistry |
| Name | 1-Chloroadamantane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1940000000000017 | RDKit |
| 3.194 | RDKit | |
| Molar Refractivity | 46.75600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 170.08622816 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
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MW = 170.68 g/mol. Edit any field — others recompute live.
