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5-Chloro-2-Methylphenol
CAS: 5306-98-9 | C7H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5306-98-9
Molecular Formula:
C7H7ClO
Molecular Mass:
142.59 g/mol
Names and Synonyms:
5-Chloro-2-Methylphenol
Phenol, 5-chloro-2-methyl-
o-Cresol, 5-chloro-
5-Chloro-2-methylphenol
5-Chloro-o-cresol
2-Methyl-5-chlorophenol
3-Chloro-6-methylphenol
4-Chloro-2-hydroxytoluene
NSC 157349
Identifiers:
SMILES:
Cc1ccc(Cl)cc1O
InChI:
InChI=1S/C7H7ClO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
Key Properties
Boiling Point
225 °C
CAS Common Chemistry
Melting Point
73-74 °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 | 142.59 g/mol | CAS Common Chemistry |
| 142.585 g/mol | RDKit | |
| 142.018542524 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 37.853800000000014 | RDKit |
