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2-Chloro-3-[Trans-4-(4-Chlorophenyl)Cyclohexyl]-1,4-Naphthalenedione
CAS: 153977-22-1 | C22H18Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
153977-22-1
Molecular Formula:
C22H18Cl2O2
Molecular Mass:
385.29 g/mol
Names and Synonyms:
2-Chloro-3-[Trans-4-(4-Chlorophenyl)Cyclohexyl]-1,4-Naphthalenedione
1,4-Naphthalenedione, 2-chloro-3-[trans-4-(4-chlorophenyl)cyclohexyl]-
1,4-Naphthalenedione, 2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-, trans-
2-Chloro-3-[trans-4-(4-chlorophenyl)cyclohexyl]-1,4-naphthalenedione
Identifiers:
SMILES:
O=C1C(Cl)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChI:
InChI=1/C22H18Cl2O2/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)22(26)18-4-2-1-3-17(18)21(19)25/h1-4,9-13,15H,5-8H2/t13-,15-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.29 g/mol | CAS Common Chemistry |
| 385.2900000000002 g/mol | RDKit | |
| 384.068385176 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Cl)=C(C(=O)C=2C=CC=CC12)C3CCC(C4=CC=C(Cl)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C22H18Cl2O2/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)22(26)18-4-2-1-3-17(18)21(19)25/h1-4,9-13,15H,5-8H2/t13-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=QUUMPHYEOKHOOW-CTYIDZIINA-N | CAS Common Chemistry |
| Name | 2-Chloro-3-[trans-4-(4-chlorophenyl)cyclohexyl]-1,4-naphthalenedione | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 6.185900000000005 | RDKit |
| Molar Refractivity | 104.13300000000002 | RDKit |
