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6-Chloro-1-Tetralone
CAS: 26673-31-4 | C10H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26673-31-4
- Molecular Formula
- C10H9ClO
- Molecular Mass
- 180.63 g/mol
Identifiers
CAS Registry Number
26673-31-4
SMILES
O=C1CCCc2cc(Cl)ccc21
InChI Key
WQKHERPPDYPMNX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3H2
Names and Synonyms
- 6-Chloro-1-Tetralone Synonym
- 1(2H)-Naphthalenone, 6-chloro-3,4-dihydro- Synonym
- 6-Chloro-3,4-dihydro-1(2H)-naphthalenone Synonym
- 6-Chloro-1-tetralone Synonym
- 6-Chloro-α-tetralone Synonym
- 6-Chloro-3,4-dihydro-2H-naphthalen-1-one Synonym
- 6-Chloro-1,2,3,4-tetrahydronaphthalen-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.63 g/mol | CAS Common Chemistry |
| 180.634 g/mol | RDKit | |
| 180.631 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2=CC=C(Cl)C=C2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WQKHERPPDYPMNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | 6-Chloro-1-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 | 2.859000000000001 | RDKit |
| 2.859 | RDKit | |
| Molar Refractivity | 48.72050000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.034192588 g/mol | RDKit |
| Boiling Point | 167-169 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C10H9ClO.
