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4-Chloro-2-Methylphenol
CAS: 1570-64-5 | C7H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1570-64-5
Molecular Formula:
C7H7ClO
Molecular Weight:
142.585 g/mol
Names and Synonyms:
4-Chloro-2-Methylphenol
Phenol, 4-chloro-2-methyl-
o-Cresol, 4-chloro-
4-Chloro-2-methylphenol
4-Chloro-o-cresol
p-Chloro-o-cresol
4-Chloro-2-cresol
5-Chloro-2-hydroxytoluene
PCOC
NSC 2851
4-Chlorocresol
Identifiers:
SMILES:
Cc1cc(Cl)ccc1O
InChI:
InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.585 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.018542524 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3540200000000007 | RDKit |
| molecular_mass | 142.59 g/mol | Legacy Database |
| density | 1.20 g/cm³ | Legacy Database |
| cas-boiling-point | 223 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC=C(O)C(=C1)C None | Legacy Database |
| cas-density | 1.2 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RHPUJHQBPORFGV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 51 °C None | Legacy Database |
| cas-name | 4-Chloro-2-methylphenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.853800000000014 | RDKit |
