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2,2′,5,5′-Tetrachlorobiphenyl
CAS: 35693-99-3 | C12H6Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35693-99-3
Molecular Formula:
C12H6Cl4
Molecular Mass:
291.99 g/mol
Names and Synonyms:
2,2′,5,5′-Tetrachlorobiphenyl
1,1′-Biphenyl, 2,2′,5,5′-tetrachloro-
2,2′,5,5′-Tetrachloro-1,1′-biphenyl
2,2′,5,5′-Tetrachlorobiphenyl
2,2′,5,5′-TCB
PCB 52
2,5,2′,5′-Tetrachlorobiphenyl
K 52
CB 52
CB 52 (polychlorinated biphenyl)
Identifiers:
SMILES:
Clc1ccc(Cl)c(-c2cc(Cl)ccc2Cl)c1
InChI:
InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H
Key Properties
Melting Point
84-85 °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 | 291.99 g/mol | CAS Common Chemistry |
| 291.992 g/mol | RDKit | |
| 289.922360912 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=HCWZEPKLWVAEOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 2,2′,5,5′-Tetrachlorobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.967200000000002 | RDKit |
| Molar Refractivity | 71.91800000000002 | RDKit |
