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Molecule
2,2′,5,5′-Tetrachlorobiphenyl
CAS: 35693-99-3 · C12H6Cl4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35693-99-3
- Molecular Formula
- C12H6Cl4
- Molecular Mass
- 291.99 g/mol
Identifiers
CAS Registry Number
35693-99-3
SMILES
Clc1ccc(Cl)c(-c2cc(Cl)ccc2Cl)c1
InChI Key
HCWZEPKLWVAEOV-UHFFFAOYSA-N
InChI
InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H
Names and Synonyms
- 2,2′,5,5′-Tetrachlorobiphenyl Systematic Name
- 1,1′-Biphenyl, 2,2′,5,5′-tetrachloro- Synonym
- 2,2′,5,5′-Tetrachloro-1,1′-biphenyl Synonym
- 2,2′,5,5′-Tetrachlorobiphenyl Synonym
- 2,2′,5,5′-TCB Synonym
- PCB 52 Synonym
- 2,5,2′,5′-Tetrachlorobiphenyl Synonym
- K 52 Synonym
- CB 52 Synonym
- CB 52 (polychlorinated biphenyl) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.99 g/mol | CAS Common Chemistry |
| 291.992 g/mol | RDKit | |
| 291.98 g/mol | chempirical lib | |
| 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 |
| 5.9672 | RDKit | |
| Molar Refractivity | 71.91800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 289.922360912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 291.99 g/mol. Edit any field — others recompute live.
