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Molecule
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
Identifiers
CAS Registry Number
15721-02-5
SMILES
Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl
InChI Key
UXOXUHMFQZEAFR-UHFFFAOYSA-N
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
Names and Synonyms
- 2,2′,5,5′-Tetrachlorobenzidine Synonym
- [1,1′-Biphenyl]-4,4′-diamine, 2,2′,5,5′-tetrachloro- Synonym
- Benzidine, 2,2′,5,5′-tetrachloro- Synonym
- 2,2′,5,5′-Tetrachloro[1,1′-biphenyl]-4,4′-diamine Synonym
- 2,2′,5,5′-Tetrachlorobenzidine Synonym
- 3,3′,6,6′-Tetrachlorobenzidine Synonym
- 4,4′-Diamino-2,2′,5,5′-tetrachlorobiphenyl Synonym
- Tetradine Synonym
- 2,2′,5,5′-Tetrachlorobiphenyl-4,4′-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.02 g/mol | CAS Common Chemistry |
| 322.02200000000005 g/mol | RDKit | |
| 322.022 g/mol | RDKit | |
| 322.01 g/mol | chempirical lib | |
| 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 |
| 5.1316 | RDKit | |
| Molar Refractivity | 80.7428 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 319.944158976 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 |
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200 ppm
180
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| 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 = 322.02 g/mol. Edit any field — others recompute live.
