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3,3′,5,5′-Tetramethylbenzidine Dihydrochloride
CAS: 64285-73-0 | C16H22Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64285-73-0
Molecular Formula:
C16H22Cl2N2
Molecular Mass:
313.27 g/mol
Names and Synonyms:
3,3′,5,5′-Tetramethylbenzidine Dihydrochloride
TMBZ-HCl
TMB
[1,1′-Biphenyl]-4,4′-diamine, 3,3′,5,5′-tetramethyl-, hydrochloride (1:2)
[1,1′-Biphenyl]-4,4′-diamine, 3,3′,5,5′-tetramethyl-, dihydrochloride
3,3′,5,5′-Tetramethylbenzidine dihydrochloride
Identifiers:
SMILES:
Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cl.Cl
InChI:
InChI=1S/C16H20N2.2ClH/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;/h5-8H,17-18H2,1-4H3;2*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 |
|---|
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 | 313.27 g/mol | CAS Common Chemistry |
| 313.272 g/mol | RDKit | |
| 312.116004064 g/mol | RDKit | |
| Canonical SMILES | Cl.NC=1C(=CC(=CC1C)C=2C=C(C(N)=C(C2)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2.2ClH/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;/h5-8H,17-18H2,1-4H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=NYNRGZULARUZCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3′,5,5′-Tetramethylbenzidine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 4.595280000000003 | RDKit |
| Molar Refractivity | 94.14680000000001 | RDKit |
