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Molecule
2-Bromoadamantane
CAS: 7314-85-4 · C10H15Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7314-85-4
- Molecular Formula
- C10H15Br
- Molecular Mass
- 215.13 g/mol
Identifiers
CAS Registry Number
7314-85-4
SMILES
BrC1C2CC3CC(C2)CC1C3
InChI Key
RCXJARRRXOPXBC-UHFFFAOYSA-N
InChI
InChI=1S/C10H15Br/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
Names and Synonyms
- 2-Bromoadamantane Synonym
- Tricyclo[3.3.1.13,7]decane, 2-bromo- Synonym
- Adamantane, 2-bromo- Synonym
- 2-Bromotricyclo[3.3.1.13,7]decane Synonym
- 2-Bromoadamantane Synonym
- 2-Adamantyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.13 g/mol | CAS Common Chemistry |
| 215.13399999999996 g/mol | RDKit | |
| 215.134 g/mol | RDKit | |
| Canonical SMILES | BrC1C2CC3CC(C2)CC1C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15Br/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RCXJARRRXOPXBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | 2-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 | 3.2060000000000013 | RDKit |
| 3.206 | RDKit | |
| Molar Refractivity | 49.76000000000003 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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8
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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.
