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Molecule
4-Phenylazobenzoyl Chloride
CAS: 104-24-5 · C13H9ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-24-5
- Molecular Formula
- C13H9ClN2O
- Molecular Mass
- 244.68 g/mol
Identifiers
CAS Registry Number
104-24-5
SMILES
O=C(Cl)c1ccc(N=Nc2ccccc2)cc1
InChI Key
RYMHZBAYPLCCAC-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Phenylazobenzoyl Chloride Systematic Name
- Benzoyl chloride, 4-(2-phenyldiazenyl)- Synonym
- Benzoyl chloride, p-(phenylazo)- Synonym
- Benzoyl chloride, 4-(phenylazo)- Synonym
- 4-(2-Phenyldiazenyl)benzoyl chloride Synonym
- p-(Phenylazo)benzoyl chloride Synonym
- 4-Phenylazobenzoyl chloride Synonym
- NSC 7955 Synonym
- 4-(Chlorocarbonyl)azobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.68 g/mol | CAS Common Chemistry |
| 244.681 g/mol | RDKit | |
| 244.678 g/mol | chempirical lib | |
| 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 |
| 4.481 | RDKit | |
| Molar Refractivity | 67.24350000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.040340588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 244.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9ClN2O.
