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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
Names and Synonyms:
3-Chloro-1-(4-Chlorophenyl)-1-Propanone
1-Propanone, 3-chloro-1-(4-chlorophenyl)-
Propiophenone, 3,4′-dichloro-
3-Chloro-1-(4-chlorophenyl)-1-propanone
2-Chloroethyl p-chlorophenyl ketone
p,β-Dichloropropiophenone
3,4′-Dichloropropiophenone
p-Chloro-β-chloropropiophenone
β,p-Dichloropropiophenone
2-Chloroethyl 4-chlorophenyl ketone
2-(4-Chlorobenzoyl)ethyl chloride
β-Chloro-p-chloropropiophenone
NSC 36074
3-Chloro-4′-chloropropiophenone
Identifiers:
SMILES:
O=C(CCCl)c1ccc(Cl)cc1
InChI:
InChI=1S/C9H8Cl2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
Key Properties
Melting Point
49-50 °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 | 203.07 g/mol | CAS Common Chemistry |
| 203.068 g/mol | RDKit | |
| 201.995220236 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 51.11950000000002 | RDKit |
