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2,2′,5,5′-Tetrachlorobenzidine
CAS: 15721-02-5 | C12H8Cl4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15721-02-5
Molecular Formula:
C12H8Cl4N2
Molecular Mass:
322.02 g/mol
Names and Synonyms:
2,2′,5,5′-Tetrachlorobenzidine
[1,1′-Biphenyl]-4,4′-diamine, 2,2′,5,5′-tetrachloro-
Benzidine, 2,2′,5,5′-tetrachloro-
2,2′,5,5′-Tetrachloro[1,1′-biphenyl]-4,4′-diamine
2,2′,5,5′-Tetrachlorobenzidine
3,3′,6,6′-Tetrachlorobenzidine
4,4′-Diamino-2,2′,5,5′-tetrachlorobiphenyl
Tetradine
2,2′,5,5′-Tetrachlorobiphenyl-4,4′-diamine
Identifiers:
SMILES:
Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl
InChI:
InChI=1S/C12H8Cl4N2/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,17-18H2
Key Properties
Melting Point
135 °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 | 322.02 g/mol | CAS Common Chemistry |
| 322.02200000000005 g/mol | RDKit | |
| 319.944158976 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(C(Cl)=CC1N)C=2C=C(Cl)C(N)=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Cl4N2/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,17-18H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UXOXUHMFQZEAFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | 2,2′,5,5′-Tetrachlorobenzidine | 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 | 5.131600000000001 | RDKit |
| Molar Refractivity | 80.7428 | RDKit |
