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Benzenamine, 4-(2-Phenyldiazenyl)-, Hydrochloride (1:1)
CAS: 3457-98-5 | C12H12ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3457-98-5
Molecular Formula:
C12H12ClN3
Molecular Mass:
233.70 g/mol
Names and Synonyms:
Benzenamine, 4-(2-Phenyldiazenyl)-, Hydrochloride (1:1)
Benzenamine, 4-(2-phenyldiazenyl)-, hydrochloride (1:1)
4-Phenylazobenzamine monohydrochloride
C.I. Solvent Yellow 1, monohydrochloride
Benzenamine, 4-(phenylazo)-, monohydrochloride
Aniline, p-phenylazo-, hydrochloride
4-Aminoazobenzene hydrochloride
p-Aminoazobenzene hydrochloride
4-(Phenylazo)aniline hydrochloride
Identifiers:
SMILES:
Cl.Nc1ccc(N=Nc2ccccc2)cc1
InChI:
InChI=1S/C12H11N3.ClH/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11;/h1-9H,13H2;1H
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 |
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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 | 233.70 g/mol | CAS Common Chemistry |
| 233.70200000000003 g/mol | RDKit | |
| 233.071975064 g/mol | RDKit | |
| Canonical SMILES | Cl.N(=NC1=CC=C(N)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N3.ClH/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11;/h1-9H,13H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WMNTYZIRLUBHEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 4-(2-phenyldiazenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.739999999999995 Ų | RDKit |
| LogP | 4.1060000000000025 | RDKit |
| Molar Refractivity | 68.72040000000003 | RDKit |
