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1-Chloroadamantane
CAS: 935-56-8 | C10H15Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
935-56-8
Molecular Formula:
C10H15Cl
Molecular Mass:
170.68 g/mol
Names and Synonyms:
1-Chloroadamantane
Tricyclo[3.3.1.13,7]decane, 1-chloro-
Adamantane, 1-chloro-
1-Chlorotricyclo[3.3.1.13,7]decane
1-Chloroadamantane
Adamantyl chloride
1-Adamantyl chloride
3-Chloroadamantane
NSC 143629
Identifiers:
SMILES:
ClC12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C10H15Cl/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
Key Properties
Melting Point
168.5-169.5 °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 | 170.68 g/mol | CAS Common Chemistry |
| 170.68299999999994 g/mol | RDKit | |
| 170.08622816 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 |
| Molar Refractivity | 46.75600000000003 | RDKit |
