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6-Bromo-2-Tetralone
CAS: 4133-35-1 | C10H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4133-35-1
Molecular Formula:
C10H9BrO
Molecular Mass:
225.08 g/mol
Names and Synonyms:
6-Bromo-2-Tetralone
2(1H)-Naphthalenone, 6-bromo-3,4-dihydro-
6-Bromo-3,4-dihydro-2(1H)-naphthalenone
6-Bromo-2-tetralone
6-Bromo-β-tetralone
6-Bromo-3,4-dihydro-1H-naphthalen-2-one
6-Bromo-3,4-dihydronaphthalen-2(1H)-one
Identifiers:
SMILES:
O=C1CCc2cc(Br)ccc2C1
InChI:
InChI=1S/C10H9BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1,3,5H,2,4,6H2
Key Properties
Melting Point
74.5-75.5 °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 | 225.08 g/mol | CAS Common Chemistry |
| 225.08499999999998 g/mol | RDKit | |
| 223.983677008 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 |
| Molar Refractivity | 51.17400000000002 | RDKit |
