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2,3,4,5-Tetrachlorobenzoyl Chloride
CAS: 42221-52-3 | C7HCl5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42221-52-3
Molecular Formula:
C7HCl5O
Molecular Mass:
278.35 g/mol
Names and Synonyms:
2,3,4,5-Tetrachlorobenzoyl Chloride
Benzoyl chloride, 2,3,4,5-tetrachloro-
2,3,4,5-Tetrachlorobenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cc(Cl)c(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C7HCl5O/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H
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 | 278.35 g/mol | CAS Common Chemistry |
| 278.349 g/mol | RDKit | |
| 275.847003052 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7HCl5O/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=IROWIXYGGPOJFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,4,5-Tetrachlorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 4.6792 | RDKit |
| Molar Refractivity | 56.66550000000001 | RDKit |
