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Molecule
1,3-Benzenediamine, 4,4′-[1,3-Phenylenebis(2,1-Diazenediyl)]Bis-, Hydrochloride (1:2)
CAS: 10114-58-6 · C18H20Cl2N8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10114-58-6
- Molecular Formula
- C18H20Cl2N8
- Molecular Mass
- 419.32 g/mol
Identifiers
CAS Registry Number
10114-58-6
SMILES
Cl.Cl.Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1
InChI Key
MCZVRBLCRZWFJH-UHFFFAOYSA-N
InChI
InChI=1S/C18H18N8.2ClH/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22;;/h1-10H,19-22H2;2*1H
Names and Synonyms
- 1,3-Benzenediamine, 4,4′-[1,3-Phenylenebis(2,1-Diazenediyl)]Bis-, Hydrochloride (1:2) Systematic Name
- 1,3-Benzenediamine, 4,4′-[1,3-phenylenebis(2,1-diazenediyl)]bis-, hydrochloride (1:2) Synonym
- C.I. Basic Brown 1, dihydrochloride Synonym
- 1,3-Benzenediamine, 4,4′-[1,3-phenylenebis(azo)]bis-, dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.32 g/mol | CAS Common Chemistry |
| 419.3200000000002 g/mol | RDKit | |
| 419.314 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N(=NC1=CC=C(N)C=C1N)C2=CC=CC(N=NC3=CC=C(N)C=C3N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N8.2ClH/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22;;/h1-10H,19-22H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=MCZVRBLCRZWFJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Benzenediamine, 4,4′-[1,3-phenylenebis(2,1-diazenediyl)]bis-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 153.51999999999998 Ų | RDKit |
| 153.52 Ų | RDKit | |
| LogP | 5.689800000000003 | RDKit |
| 5.6898 | RDKit | |
| Molar Refractivity | 119.8236 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 418.118798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 419.32 g/mol. Edit any field — others recompute live.
