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2-Chloro-6-Methylphenol
CAS: 87-64-9 | C7H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-64-9
Molecular Formula:
C7H7ClO
Molecular Weight:
142.585 g/mol
Names and Synonyms:
2-Chloro-6-Methylphenol
NSC 2878
3-Chloro-2-hydroxytoluene
6-Chloro-2-methylphenol
2-Methyl-6-chlorophenol
6-Chloro-o-cresol
2-Chloro-6-methylphenol
o-Cresol, 6-chloro-
Phenol, 2-chloro-6-methyl-
Identifiers:
SMILES:
Cc1cccc(Cl)c1O
InChI:
InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.59 g/mol | Legacy Database |
| density | 1.20 g/cm³ | Legacy Database |
| cas-boiling-point | 189 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC=CC(=C1O)C None | Legacy Database |
| cas-density | 1.1950 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YPNZJHFXFVLXSE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 130 °C None | Legacy Database |
| cas-name | 2-Chloro-6-methylphenol None | Legacy Database |
| LogP | 2.3540200000000007 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.85380000000001 | RDKit |
