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Molecule
Chlorothymol
CAS: 89-68-9 · C10H13ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-68-9
- Molecular Formula
- C10H13ClO
- Molecular Mass
- 184.67 g/mol
Identifiers
CAS Registry Number
89-68-9
SMILES
Cc1cc(O)c(C(C)C)cc1Cl
InChI Key
KFZXVMNBUMVKLN-UHFFFAOYSA-N
InChI
InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3
Names and Synonyms
- Chlorothymol Synonym
- Phenol, 4-chloro-5-methyl-2-(1-methylethyl)- Synonym
- Thymol, 6-chloro- Synonym
- 4-Chloro-5-methyl-2-(1-methylethyl)phenol Synonym
- 6-Chlorothymol Synonym
- Chlorothymol Synonym
- Chlorthymol Synonym
- 4-Chloro-6-isopropyl-3-methylphenol Synonym
- 2-Isopropyl-4-chloro-5-methylphenol Synonym
- 4-Chloro-2-isopropyl-5-methylphenol Synonym
- NSC 406261 Synonym
- NSC 4964 Synonym
- 4-Chloro-5-methyl-2-(propan-2-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.67 g/mol | CAS Common Chemistry |
| 184.666 g/mol | RDKit | |
| 184.663 g/mol | chempirical lib | |
| 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 |
| 3.4774 | RDKit | |
| Molar Refractivity | 51.942800000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 184.065492716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 184.67 g/mol. Edit any field — others recompute live.
