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3,3′-Dichlorobenzidine Dihydrochloride
CAS: 612-83-9 | C12H12Cl4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612-83-9
Molecular Formula:
C12H12Cl4N2
Molecular Mass:
326.05 g/mol
Names and Synonyms:
3,3′-Dichlorobenzidine Dihydrochloride
[1,1′-Biphenyl]-4,4′-diamine, 3,3′-dichloro-, hydrochloride (1:2)
Benzidine, 3,3′-dichloro-, dihydrochloride
[1,1′-Biphenyl]-4,4′-diamine, 3,3′-dichloro-, dihydrochloride
3,3′-Dichlorobenzidine dihydrochloride
3,3′-Dichloro-4,4′-diaminobiphenyl dihydrochloride
3,3′-Dichloro[1,1′-biphenyl]-4,4′-diamine dihydrochloride
Dichlodine H
Identifiers:
SMILES:
Cl.Cl.Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl
InChI:
InChI=1S/C12H10Cl2N2.2ClH/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;;/h1-6H,15-16H2;2*1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 326.05 g/mol | CAS Common Chemistry |
| 326.054 g/mol | RDKit | |
| 323.975459104 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC=1C=C(C=CC1N)C2=CC=C(N)C(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10Cl2N2.2ClH/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;;/h1-6H,15-16H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=BXAONUZFBUNTQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3′-Dichlorobenzidine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 4.668400000000001 | RDKit |
| Molar Refractivity | 85.2188 | RDKit |
