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Molecule
1-Bromo-3,5-Dimethyladamantane
CAS: 941-37-7 · C12H19Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 941-37-7
- Molecular Formula
- C12H19Br
- Molecular Mass
- 243.19 g/mol
Identifiers
CAS Registry Number
941-37-7
SMILES
CC12CC3CC(C)(C1)CC(Br)(C3)C2
InChI Key
QUCXLVDIVQWYJR-UHFFFAOYSA-N
InChI
InChI=1S/C12H19Br/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-Bromo-3,5-Dimethyladamantane Systematic Name
- Tricyclo[3.3.1.13,7]decane, 1-bromo-3,5-dimethyl- Synonym
- Adamantane, 1-bromo-3,5-dimethyl- Synonym
- 1-Bromo-3,5-dimethyltricyclo[3.3.1.13,7]decane Synonym
- 3,5-Dimethyl-1-bromoadamantane Synonym
- 1,3-Dimethyl-5-bromoadamantane Synonym
- 1-Bromo-3,5-dimethyladamantane Synonym
- NSC 102293 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.19 g/mol | CAS Common Chemistry |
| 243.188 g/mol | RDKit | |
| Canonical SMILES | BrC12CC3CC(C)(C1)CC(C)(C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19Br/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=QUCXLVDIVQWYJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-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 | 4.130300000000004 | RDKit |
| 4.1303 | RDKit | |
| Molar Refractivity | 59.06400000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 242.067012708 g/mol | RDKit |
| Boiling Point | 67-69 °C @ 0.03 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 = 243.19 g/mol. Edit any field — others recompute live.
