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Molecule
3-Chlorobiphenyl
CAS: 2051-61-8 · C12H9Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2051-61-8
- Molecular Formula
- C12H9Cl
- Molecular Mass
- 188.66 g/mol
Identifiers
CAS Registry Number
2051-61-8
SMILES
Clc1cccc(-c2ccccc2)c1
InChI Key
NMWSKOLWZZWHPL-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
Names and Synonyms
- 3-Chlorobiphenyl Synonym
- 1,1′-Biphenyl, 3-chloro- Synonym
- Biphenyl, 3-chloro- Synonym
- 3-Chloro-1,1′-biphenyl Synonym
- m-Chlorobiphenyl Synonym
- 3-Chlorobiphenyl Synonym
- 3-Chlorodiphenyl Synonym
- 3-Monochlorobiphenyl Synonym
- PCB 2 Synonym
- 1-Chloro-3-phenylbenzene 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 | 284.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=NMWSKOLWZZWHPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16 °C | CAS Common Chemistry |
| Name | 3-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
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.
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.
