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Molecule
1-Chloro-3,5-Dimethyladamantane
CAS: 707-36-8 · C12H19Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 707-36-8
- Molecular Formula
- C12H19Cl
- Molecular Mass
- 198.74 g/mol
Identifiers
CAS Registry Number
707-36-8
SMILES
CC12CC3CC(C)(C1)CC(Cl)(C3)C2
InChI Key
PXDRFQZLDWZHPX-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Chloro-3,5-Dimethyladamantane Systematic Name
- Tricyclo[3.3.1.13,7]decane, 1-chloro-3,5-dimethyl- Synonym
- Adamantane, 1-chloro-3,5-dimethyl- Synonym
- 1-Chloro-3,5-dimethyltricyclo[3.3.1.13,7]decane Synonym
- 1-Chloro-3,5-dimethyladamantane Synonym
- 1,3-Dimethyl-5-chloroadamantane Synonym
- 5-Chloro-1,3-dimethyladamantane Synonym
- 3-Chloro-1,5-dimethyl-adamantane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.74 g/mol | CAS Common Chemistry |
| 198.737 g/mol | RDKit | |
| 198.734 g/mol | chempirical lib | |
| 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 |
| 3.9742 | RDKit | |
| Molar Refractivity | 55.990000000000045 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 198.117528288 g/mol | RDKit |
| Boiling Point | 84-87 °C @ 4 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 |
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200 ppm
180
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140
120
100
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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 = 198.74 g/mol. Edit any field — others recompute live.
