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Molecule
4-Chlorobiphenyl
CAS: 2051-62-9 · C12H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2051-62-9
- Molecular Formula
- C12H9Cl
- Molecular Mass
- 188.66 g/mol
Identifiers
CAS Registry Number
2051-62-9
SMILES
Clc1ccc(-c2ccccc2)cc1
InChI Key
FPWNLURCHDRMHC-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- 4-Chlorobiphenyl Synonym
- 1,1′-Biphenyl, 4-chloro- Synonym
- Biphenyl, 4-chloro- Synonym
- 4-Chloro-1,1′-biphenyl Synonym
- 4-Chlorobiphenyl Synonym
- p-Chlorobiphenyl Synonym
- 4-Chlorodiphenyl Synonym
- 1-Chloro-4-phenylbenzene Synonym
- PCB 3 Synonym
- 1,1′-Biphenyl-4-yl chloride Synonym
- NSC 37066 Synonym
- 4-Biphenylyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.66 g/mol | CAS Common Chemistry |
| 188.657 g/mol | RDKit | |
| 188.654 g/mol | chempirical lib | |
| Boiling Point | 292.9 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=FPWNLURCHDRMHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78.8 °C | CAS Common Chemistry |
| Name | 4-Chlorobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 4.007000000000002 | RDKit |
| 4.007 | RDKit | |
| Molar Refractivity | 56.88800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.039277968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 188.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9Cl.
