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3-Bromo-1-Adamantanecarboxylic Acid
CAS: 21816-08-0 | C11H15BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21816-08-0
Molecular Formula:
C11H15BrO2
Molecular Mass:
259.14 g/mol
Names and Synonyms:
3-Bromo-1-Adamantanecarboxylic Acid
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-bromo-
1-Adamantanecarboxylic acid, 3-bromo-
3-Bromotricyclo[3.3.1.13,7]decane-1-carboxylic acid
1-Bromo-3-carboxyadamantane
1-Bromoadamantane-3-carboxylic acid
3-Bromo-1-adamantanecarboxylic acid
3-Bromo-1-carboxyadamantane
3-Bromoadamantan-1-carboxylic acid
Identifiers:
SMILES:
O=C(O)C12CC3CC(CC(Br)(C3)C1)C2
InChI:
InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)
Key Properties
Melting Point
146.5 °C @ Solvent: Cyclohexane
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 | 259.14 g/mol | CAS Common Chemistry |
| 259.143 g/mol | RDKit | |
| 258.02554182 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CC3CC(CC(Br)(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DJUDQBVINJIMFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146.5 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 3-Bromo-1-adamantanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.804900000000001 | RDKit |
| Molar Refractivity | 56.40880000000003 | RDKit |
