Back to Search
4-Chlorophenol
CAS: 106-48-9 | C6H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-48-9
Molecular Formula:
C6H5ClO
Molecular Weight:
128.558 g/mol
Names and Synonyms:
4-Chlorophenol
Phenol, 4-chloro-
Phenol, p-chloro-
4-Chlorophenol
p-Chlorophenol
4-Hydroxychlorobenzene
Applied 3-78
p-Chlorophenic acid
NSC 2877
4-CP
Identifiers:
SMILES:
Oc1ccc(Cl)cc1
InChI:
InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.56 g/mol | Legacy Database |
| density | 1.22 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Chlorophenol None | Legacy Database |
| cas-boiling-point | 220 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC=C(O)C=C1 None | Legacy Database |
| cas-density | 1.2238 g/cm3 @ Temp: 78 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H None | Legacy Database |
| cas-inchi-key | InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42.7 °C None | Legacy Database |
| cas-name | 4-Chlorophenol None | Legacy Database |
| wikipedia-name | 4-Chlorophenol None | Legacy Database |
| LogP | 2.0456 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.558 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.00289246 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.1168 | RDKit |
