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Molecule
5-Chloro-2-Methylphenol
CAS: 5306-98-9 · C7H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5306-98-9
- Molecular Formula
- C7H7ClO
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
5306-98-9
SMILES
Cc1ccc(Cl)cc1O
InChI Key
KKFPXGXMSBBNJI-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
Names and Synonyms
- 5-Chloro-2-Methylphenol Synonym
- Phenol, 5-chloro-2-methyl- Synonym
- o-Cresol, 5-chloro- Synonym
- 5-Chloro-2-methylphenol Synonym
- 5-Chloro-o-cresol Synonym
- 2-Methyl-5-chlorophenol Synonym
- 3-Chloro-6-methylphenol Synonym
- 4-Chloro-2-hydroxytoluene Synonym
- NSC 157349 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.585 g/mol | RDKit | |
| 142.582 g/mol | chempirical lib | |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C(O)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KKFPXGXMSBBNJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.3540200000000007 | RDKit |
| 2.354 | RDKit | |
| Molar Refractivity | 37.853800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 142.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 142.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO.
