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Molecule
3-Bromo-1-Adamantanecarboxylic Acid
CAS: 21816-08-0 · C11H15BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21816-08-0
- Molecular Formula
- C11H15BrO2
- Molecular Mass
- 259.14 g/mol
Identifiers
CAS Registry Number
21816-08-0
SMILES
O=C(O)C12CC3CC(CC(Br)(C3)C1)C2
InChI Key
DJUDQBVINJIMFO-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Bromo-1-Adamantanecarboxylic Acid Synonym
- Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-bromo- Synonym
- 1-Adamantanecarboxylic acid, 3-bromo- Synonym
- 3-Bromotricyclo[3.3.1.13,7]decane-1-carboxylic acid Synonym
- 1-Bromo-3-carboxyadamantane Synonym
- 1-Bromoadamantane-3-carboxylic acid Synonym
- 3-Bromo-1-adamantanecarboxylic acid Synonym
- 3-Bromo-1-carboxyadamantane Synonym
- 3-Bromoadamantan-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.14 g/mol | CAS Common Chemistry |
| 259.143 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 |
| 2.8049 | RDKit | |
| Molar Refractivity | 56.40880000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 258.02554182 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 259.14 g/mol. Edit any field — others recompute live.
