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1-(2,3,4-Trichlorophenyl)Ethanone
CAS: 13608-87-2 | C8H5Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13608-87-2
Molecular Formula:
C8H5Cl3O
Molecular Mass:
223.49 g/mol
Names and Synonyms:
1-(2,3,4-Trichlorophenyl)Ethanone
Ethanone, 1-(2,3,4-trichlorophenyl)-
Acetophenone, 2′,3′,4′-trichloro-
1-(2,3,4-Trichlorophenyl)ethanone
2′,3′,4′-Trichloroacetophenone
2,3,4-Trichloroacetophenone
1-(2,3,4-Trichlorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
Key Properties
Melting Point
65.5-66 °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 | 223.49 g/mol | CAS Common Chemistry |
| 223.486 g/mol | RDKit | |
| 221.94059782 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C(Cl)=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BXJZZJYNVIDEKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.5-66 °C | CAS Common Chemistry |
| Name | 1-(2,3,4-Trichlorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.849400000000001 | RDKit |
| Molar Refractivity | 51.476500000000016 | RDKit |
