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4-(3,4-Dichlorophenyl)-3,4-Dihydro-1(2H)-Naphthalenone
CAS: 79560-19-3 | C16H12Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79560-19-3
Molecular Formula:
C16H12Cl2O
Molecular Mass:
291.18 g/mol
Names and Synonyms:
4-(3,4-Dichlorophenyl)-3,4-Dihydro-1(2H)-Naphthalenone
1(2H)-Naphthalenone, 4-(3,4-dichlorophenyl)-3,4-dihydro-
4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone
(±)-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone
4-(3,4-Dichlorophenyl)-1-tetralone
Sertraline tetralone
4-(3,4-Dichlorophenyl)-1-oxo-1,2,3,4-tetrahydronaphthalene
Sertralone
4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenone
4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalone
CP 52608
4-(3,4-Dichlorophenyl)tetralin-1-one
Rac-tetralone
Identifiers:
SMILES:
O=C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
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
Key Properties
Melting Point
99-101 °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 | 291.18 g/mol | CAS Common Chemistry |
| 291.177 g/mol | RDKit | |
| 290.026520364 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 78.31150000000004 | RDKit |
