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Molecule
6-Bromo-2-Tetralone
CAS: 4133-35-1 · C10H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4133-35-1
- Molecular Formula
- C10H9BrO
- Molecular Mass
- 225.08 g/mol
Identifiers
CAS Registry Number
4133-35-1
SMILES
O=C1CCc2cc(Br)ccc2C1
InChI Key
BYHKDUFPSJWJDI-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1,3,5H,2,4,6H2
Names and Synonyms
- 6-Bromo-2-Tetralone Systematic Name
- 2(1H)-Naphthalenone, 6-bromo-3,4-dihydro- Synonym
- 6-Bromo-3,4-dihydro-2(1H)-naphthalenone Synonym
- 6-Bromo-2-tetralone Synonym
- 6-Bromo-β-tetralone Synonym
- 6-Bromo-3,4-dihydro-1H-naphthalen-2-one Synonym
- 6-Bromo-3,4-dihydronaphthalen-2(1H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.08 g/mol | CAS Common Chemistry |
| 225.08499999999998 g/mol | RDKit | |
| 225.085 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2=CC=C(Br)C=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1,3,5H,2,4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BYHKDUFPSJWJDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74.5-75.5 °C | CAS Common Chemistry |
| Name | 6-Bromo-2-tetralone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.506900000000001 | RDKit |
| 2.5069 | RDKit | |
| 2.75 | chempirical lib | |
| Molar Refractivity | 51.17400000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 223.983677008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 225.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9BrO.
