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Chlorothymol
CAS: 89-68-9 | C10H13ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-68-9
Molecular Formula:
C10H13ClO
Molecular Mass:
184.67 g/mol
Names and Synonyms:
Chlorothymol
Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-
Thymol, 6-chloro-
4-Chloro-5-methyl-2-(1-methylethyl)phenol
6-Chlorothymol
Chlorothymol
Chlorthymol
4-Chloro-6-isopropyl-3-methylphenol
2-Isopropyl-4-chloro-5-methylphenol
4-Chloro-2-isopropyl-5-methylphenol
NSC 406261
NSC 4964
4-Chloro-5-methyl-2-(propan-2-yl)phenol
Identifiers:
SMILES:
Cc1cc(O)c(C(C)C)cc1Cl
InChI:
InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3
Key Properties
Boiling Point
258.5 °C
CAS Common Chemistry
Melting Point
63 °C
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 | 184.67 g/mol | CAS Common Chemistry |
| 184.666 g/mol | RDKit | |
| 184.065492716 g/mol | RDKit | |
| Boiling Point | 258.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(C(O)=CC1C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KFZXVMNBUMVKLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | Chlorothymol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.477420000000002 | RDKit |
| Molar Refractivity | 51.942800000000034 | RDKit |
