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Molecule
4-Chlorophenol
CAS: 106-48-9 · C6H5ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-48-9
- Molecular Formula
- C6H5ClO
- Molecular Mass
- 128.56 g/mol
Identifiers
CAS Registry Number
106-48-9
SMILES
Oc1ccc(Cl)cc1
InChI Key
WXNZTHHGJRFXKQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
Names and Synonyms
- 4-Chlorophenol Synonym
- Phenol, 4-chloro- Synonym
- Phenol, p-chloro- Synonym
- 4-Chlorophenol Synonym
- p-Chlorophenol Synonym
- 4-Hydroxychlorobenzene Synonym
- Applied 3-78 Synonym
- p-Chlorophenic acid Synonym
- NSC 2877 Synonym
- 4-CP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.56 g/mol | CAS Common Chemistry |
| 128.558 g/mol | RDKit | |
| 128.555 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2238 g/cm3 @ 78 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Chlorophenol | CAS Common Chemistry |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.7 °C | CAS Common Chemistry |
| Name | 4-Chlorophenol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0456 | RDKit |
| Molar Refractivity | 33.1168 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.00289246 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 128.56 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClO.
