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Molecule
3-Chloro-1-(4-Chlorophenyl)-1-Propanone
CAS: 3946-29-0 · C9H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3946-29-0
- Molecular Formula
- C9H8Cl2O
- Molecular Mass
- 203.07 g/mol
Identifiers
CAS Registry Number
3946-29-0
SMILES
O=C(CCCl)c1ccc(Cl)cc1
InChI Key
AYFJBHFMQODYBC-UHFFFAOYSA-N
InChI
InChI=1S/C9H8Cl2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
Names and Synonyms
- 3-Chloro-1-(4-Chlorophenyl)-1-Propanone Synonym
- 1-Propanone, 3-chloro-1-(4-chlorophenyl)- Synonym
- Propiophenone, 3,4′-dichloro- Synonym
- 3-Chloro-1-(4-chlorophenyl)-1-propanone Synonym
- 2-Chloroethyl p-chlorophenyl ketone Synonym
- p,β-Dichloropropiophenone Synonym
- 3,4′-Dichloropropiophenone Synonym
- p-Chloro-β-chloropropiophenone Synonym
- β,p-Dichloropropiophenone Synonym
- 2-Chloroethyl 4-chlorophenyl ketone Synonym
- 2-(4-Chlorobenzoyl)ethyl chloride Synonym
- β-Chloro-p-chloropropiophenone Synonym
- NSC 36074 Synonym
- 3-Chloro-4′-chloropropiophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.07 g/mol | CAS Common Chemistry |
| 203.068 g/mol | RDKit | |
| 203.062 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Cl2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AYFJBHFMQODYBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 3-Chloro-1-(4-chlorophenyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.151600000000002 | RDKit |
| 3.1516 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 51.11950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 201.995220236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 203.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8Cl2O.
