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Molecule
1-Bromoadamantane
CAS: 768-90-1 · C10H15Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 768-90-1
- Molecular Formula
- C10H15Br
- Molecular Mass
- 215.13 g/mol
Identifiers
CAS Registry Number
768-90-1
SMILES
BrC12CC3CC(CC(C3)C1)C2
InChI Key
VQHPRVYDKRESCL-UHFFFAOYSA-N
InChI
InChI=1S/C10H15Br/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
Names and Synonyms
- 1-Bromoadamantane Synonym
- Tricyclo[3.3.1.13,7]decane, 1-bromo- Synonym
- Adamantane, 1-bromo- Synonym
- 1-Bromotricyclo[3.3.1.13,7]decane Synonym
- 1-Bromoadamantane Synonym
- 1-Adamantyl bromide Synonym
- Adamantyl bromide Synonym
- NSC 527914 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.13 g/mol | CAS Common Chemistry |
| 215.13399999999993 g/mol | RDKit | |
| 215.134 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Bromoadamantane | CAS Common Chemistry |
| Canonical SMILES | BrC12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15Br/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VQHPRVYDKRESCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | 1-Bromoadamantane | 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 | 3.350100000000002 | RDKit |
| 3.3501 | RDKit | |
| Molar Refractivity | 49.830000000000034 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 214.03571258 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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 = 215.13 g/mol. Edit any field — others recompute live.
