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3,3′-Diaminobenzidine Tetrahydrochloride
CAS: 7411-49-6 | C12H18Cl4N4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
7411-49-6
Molecular Formula:
C12H18Cl4N4
Molecular Mass:
360.12 g/mol
Names and Synonyms:
3,3′-Diaminobenzidine Tetrahydrochloride
[1,1′-Biphenyl]-3,3′,4,4′-tetramine, hydrochloride (1:4)
3,3′,4,4′-Biphenyltetramine, tetrahydrochloride
[1,1′-Biphenyl]-3,3′,4,4′-tetramine, tetrahydrochloride
3,3′-Diammoniumbenzidinium tetrachloride
3,3′-Diaminobenzidine tetrahydrochloride
3,3′-Diaminobenzidine hydrochloride
3,3′,4,4′-Tetraaminobiphenyl tetrahydrochloride
3,4,3′,4′-Tetraaminobiphenyl tetrahydrochloride
Identifiers:
SMILES:
Cl.Cl.Cl.Cl.Nc1ccc(-c2ccc(N)c(N)c2)cc1N
InChI:
InChI=1S/C12H14N4.4ClH/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;;;;/h1-6H,13-16H2;4*1H
Key Properties
Melting Point
178-180 °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 | 360.12 g/mol | CAS Common Chemistry |
| 360.11600000000016 g/mol | RDKit | |
| 358.02855729600003 g/mol | RDKit | |
| Canonical SMILES | Cl.NC=1C=CC(=CC1N)C2=CC=C(N)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N4.4ClH/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;;;;/h1-6H,13-16H2;4*1H | CAS Common Chemistry |
| InChI Key | InChIKey=KJDSORYAHBAGPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | 3,3′-Diaminobenzidine tetrahydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.08 Ų | RDKit |
| LogP | 3.3696 | RDKit |
| Molar Refractivity | 98.51959999999997 | RDKit |
