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Molecule
4-(3,4-Dichlorophenyl)-3,4-Dihydro-1(2H)-Naphthalenone
CAS: 79560-19-3 · C16H12Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79560-19-3
- Molecular Formula
- C16H12Cl2O
- Molecular Mass
- 291.18 g/mol
Identifiers
CAS Registry Number
79560-19-3
SMILES
O=C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChI Key
JGMBHJNMQVKDMW-UHFFFAOYSA-N
InChI
InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2
Names and Synonyms
- 4-(3,4-Dichlorophenyl)-3,4-Dihydro-1(2H)-Naphthalenone Systematic Name
- 1(2H)-Naphthalenone, 4-(3,4-dichlorophenyl)-3,4-dihydro- Synonym
- 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone Synonym
- (±)-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone Synonym
- 4-(3,4-Dichlorophenyl)-1-tetralone Synonym
- Sertraline tetralone Synonym
- 4-(3,4-Dichlorophenyl)-1-oxo-1,2,3,4-tetrahydronaphthalene Synonym
- Sertralone Synonym
- 4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenone Synonym
- 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalone Synonym
- CP 52608 Synonym
- 4-(3,4-Dichlorophenyl)tetralin-1-one Synonym
- Rac-tetralone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.18 g/mol | CAS Common Chemistry |
| 291.177 g/mol | RDKit | |
| 291.171 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(C3=CC=C(Cl)C(Cl)=C3)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JGMBHJNMQVKDMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-101 °C | CAS Common Chemistry |
| Name | 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.101800000000003 | RDKit |
| 5.1018 | RDKit | |
| Molar Refractivity | 78.31150000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 290.026520364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 291.18 g/mol. Edit any field — others recompute live.
