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2,4-Dichlorobenzoyl Chloride
CAS: 89-75-8 | C7H3Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-75-8
Molecular Formula:
C7H3Cl3O
Molecular Mass:
209.46 g/mol
Names and Synonyms:
2,4-Dichlorobenzoyl Chloride
Benzoyl chloride, 2,4-dichloro-
2,4-Dichlorobenzoyl chloride
o,p-Dichlorobenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccc(Cl)cc1Cl
InChI:
InChI=1S/C7H3Cl3O/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H
Key Properties
Boiling Point
110.5-111.5 °C @ Press: 7.5 Torr
CAS Common Chemistry
Melting Point
16.5 °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 | 209.46 g/mol | CAS Common Chemistry |
| 209.459 g/mol | RDKit | |
| 207.924947756 g/mol | RDKit | |
| Boiling Point | 110.5-111.5 °C @ Press: 7.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl3O/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CEOCVKWBUWKBKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.5 °C | CAS Common Chemistry |
| Name | 2,4-Dichlorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.3724000000000007 | RDKit |
| Molar Refractivity | 46.64550000000001 | RDKit |
