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4-Chloro-2,6-Dimethylphenol
CAS: 1123-63-3 | C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1123-63-3
Molecular Formula:
C8H9ClO
Molecular Mass:
156.61 g/mol
Names and Synonyms:
4-Chloro-2,6-Dimethylphenol
Phenol, 4-chloro-2,6-dimethyl-
2,6-Xylenol, 4-chloro-
4-Chloro-2,6-dimethylphenol
4-Chloro-2,6-xylenol
2,6-Dimethyl-4-chlorophenol
NSC 5785
Identifiers:
SMILES:
Cc1cc(Cl)cc(C)c1O
InChI:
InChI=1S/C8H9ClO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3
Key Properties
Boiling Point
100-103 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
83 °C @ Solvent: Ligroine
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.61 g/mol | CAS Common Chemistry |
| 156.612 g/mol | RDKit | |
| 156.034192588 g/mol | RDKit | |
| Boiling Point | 100-103 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(C(O)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VWYKSJIPZHRLNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4-Chloro-2,6-dimethylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.6624400000000015 | RDKit |
| Molar Refractivity | 42.59080000000002 | RDKit |
