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1-Bromoadamantane
CAS: 768-90-1 | C10H15Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
768-90-1
Molecular Formula:
C10H15Br
Molecular Mass:
215.13 g/mol
Names and Synonyms:
1-Bromoadamantane
Tricyclo[3.3.1.13,7]decane, 1-bromo-
Adamantane, 1-bromo-
1-Bromotricyclo[3.3.1.13,7]decane
1-Bromoadamantane
1-Adamantyl bromide
Adamantyl bromide
NSC 527914
Identifiers:
SMILES:
BrC12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C10H15Br/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
Key Properties
Melting Point
118 °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 | 215.13 g/mol | CAS Common Chemistry |
| 215.13399999999993 g/mol | RDKit | |
| 214.03571258 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 |
| Molar Refractivity | 49.830000000000034 | RDKit |
