Back to Search
1-Chloro-3,5-Dimethyladamantane
CAS: 707-36-8 | C12H19Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
707-36-8
Molecular Formula:
C12H19Cl
Molecular Mass:
198.74 g/mol
Names and Synonyms:
1-Chloro-3,5-Dimethyladamantane
Tricyclo[3.3.1.13,7]decane, 1-chloro-3,5-dimethyl-
Adamantane, 1-chloro-3,5-dimethyl-
1-Chloro-3,5-dimethyltricyclo[3.3.1.13,7]decane
1-Chloro-3,5-dimethyladamantane
1,3-Dimethyl-5-chloroadamantane
5-Chloro-1,3-dimethyladamantane
3-Chloro-1,5-dimethyl-adamantane
Identifiers:
SMILES:
CC12CC3CC(C)(C1)CC(Cl)(C3)C2
InChI:
InChI=1S/C12H19Cl/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3
Key Properties
Boiling Point
84-87 °C @ Press: 4 Torr
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 | 198.74 g/mol | CAS Common Chemistry |
| 198.737 g/mol | RDKit | |
| 198.117528288 g/mol | RDKit | |
| Boiling Point | 84-87 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC12CC3CC(C)(C1)CC(C)(C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19Cl/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXDRFQZLDWZHPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-3,5-dimethyladamantane | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.9742000000000033 | RDKit |
| Molar Refractivity | 55.990000000000045 | RDKit |
