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Molecule
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
Identifiers
CAS Registry Number
13608-87-2
SMILES
CC(=O)c1ccc(Cl)c(Cl)c1Cl
InChI Key
BXJZZJYNVIDEKG-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
Names and Synonyms
- 1-(2,3,4-Trichlorophenyl)Ethanone Systematic Name
- Ethanone, 1-(2,3,4-trichlorophenyl)- Synonym
- Acetophenone, 2′,3′,4′-trichloro- Synonym
- 1-(2,3,4-Trichlorophenyl)ethanone Synonym
- 2′,3′,4′-Trichloroacetophenone Synonym
- 2,3,4-Trichloroacetophenone Synonym
- 1-(2,3,4-Trichlorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.49 g/mol | CAS Common Chemistry |
| 223.486 g/mol | RDKit | |
| 223.477 g/mol | chempirical lib | |
| 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 |
| 3.8494 | RDKit | |
| Molar Refractivity | 51.476500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 221.94059782 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 223.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5Cl3O.
