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Molecule
1-[2-Chloro-4-(4-Chlorophenoxy)Phenyl]Ethanone
CAS: 119851-28-4 · C14H10Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119851-28-4
- Molecular Formula
- C14H10Cl2O2
- Molecular Mass
- 281.14 g/mol
Identifiers
CAS Registry Number
119851-28-4
SMILES
CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChI Key
BDTJIVUVQRVLLJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H10Cl2O2/c1-9(17)13-7-6-12(8-14(13)16)18-11-4-2-10(15)3-5-11/h2-8H,1H3
Names and Synonyms
- 1-[2-Chloro-4-(4-Chlorophenoxy)Phenyl]Ethanone Systematic Name
- Ethanone, 1-[2-chloro-4-(4-chlorophenoxy)phenyl]- Synonym
- 1-[2-Chloro-4-(4-chlorophenoxy)phenyl]ethanone Synonym
- 2-Chloro-4-(4-chlorophenoxy)acetophenone Synonym
- 1-[2-Chloro-4-(4-chlorophenoxy)phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.14 g/mol | CAS Common Chemistry |
| 281.13800000000003 g/mol | RDKit | |
| 281.138 g/mol | RDKit | |
| 281.132 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H10Cl2O2/c1-9(17)13-7-6-12(8-14(13)16)18-11-4-2-10(15)3-5-11/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDTJIVUVQRVLLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-Chloro-4-(4-chlorophenoxy)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.988300000000002 | RDKit |
| 4.9883 | RDKit | |
| Molar Refractivity | 72.98250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 280.00578492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 281.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10Cl2O2.
