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4-Phenylazobenzoyl Chloride
CAS: 104-24-5 | C13H9ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-24-5
Molecular Formula:
C13H9ClN2O
Molecular Mass:
244.68 g/mol
Names and Synonyms:
4-Phenylazobenzoyl Chloride
Benzoyl chloride, 4-(2-phenyldiazenyl)-
Benzoyl chloride, p-(phenylazo)-
Benzoyl chloride, 4-(phenylazo)-
4-(2-Phenyldiazenyl)benzoyl chloride
p-(Phenylazo)benzoyl chloride
4-Phenylazobenzoyl chloride
NSC 7955
4-(Chlorocarbonyl)azobenzene
Identifiers:
SMILES:
O=C(Cl)c1ccc(N=Nc2ccccc2)cc1
InChI:
InChI=1S/C13H9ClN2O/c14-13(17)10-6-8-12(9-7-10)16-15-11-4-2-1-3-5-11/h1-9H
Key Properties
Melting Point
94.5-95.5 °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 | 244.68 g/mol | CAS Common Chemistry |
| 244.681 g/mol | RDKit | |
| 244.040340588 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=CC=C(N=NC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClN2O/c14-13(17)10-6-8-12(9-7-10)16-15-11-4-2-1-3-5-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=RYMHZBAYPLCCAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94.5-95.5 °C | CAS Common Chemistry |
| Name | 4-Phenylazobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.79 Ų | RDKit |
| LogP | 4.4810000000000025 | RDKit |
| Molar Refractivity | 67.24350000000003 | RDKit |
