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Molecule
Benzenamine, 4-(2-Phenyldiazenyl)-, Hydrochloride (1:1)
CAS: 3457-98-5 · C12H12ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3457-98-5
- Molecular Formula
- C12H12ClN3
- Molecular Mass
- 233.70 g/mol
Identifiers
CAS Registry Number
3457-98-5
SMILES
Cl.Nc1ccc(N=Nc2ccccc2)cc1
InChI Key
WMNTYZIRLUBHEE-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenamine, 4-(2-Phenyldiazenyl)-, Hydrochloride (1:1) Synonym
- Benzenamine, 4-(2-phenyldiazenyl)-, hydrochloride (1:1) Synonym
- 4-Phenylazobenzamine monohydrochloride Synonym
- C.I. Solvent Yellow 1, monohydrochloride Synonym
- Benzenamine, 4-(phenylazo)-, monohydrochloride Synonym
- Aniline, p-phenylazo-, hydrochloride Synonym
- 4-Aminoazobenzene hydrochloride Synonym
- p-Aminoazobenzene hydrochloride Synonym
- 4-(Phenylazo)aniline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.70 g/mol | CAS Common Chemistry |
| 233.70200000000003 g/mol | RDKit | |
| 233.702 g/mol | RDKit | |
| 233.699 g/mol | chempirical lib | |
| 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 |
| 50.74 Ų | RDKit | |
| LogP | 4.1060000000000025 | RDKit |
| 4.106 | RDKit | |
| Molar Refractivity | 68.72040000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.071975064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 233.70 g/mol. Edit any field — others recompute live.
