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3-Chloro-5-Methoxyphenol
CAS: 65262-96-6 | C7H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65262-96-6
Molecular Formula:
C7H7ClO2
Molecular Mass:
158.58 g/mol
Names and Synonyms:
3-Chloro-5-Methoxyphenol
Phenol, 3-chloro-5-methoxy-
3-Chloro-5-methoxyphenol
Identifiers:
SMILES:
COc1cc(O)cc(Cl)c1
InChI:
InChI=1S/C7H7ClO2/c1-10-7-3-5(8)2-6(9)4-7/h2-4,9H,1H3
Key Properties
Melting Point
99 °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 | 158.58 g/mol | CAS Common Chemistry |
| 158.584 g/mol | RDKit | |
| 158.013457144 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(O)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO2/c1-10-7-3-5(8)2-6(9)4-7/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LZVYZZFCAMPFOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 3-Chloro-5-methoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.0542 | RDKit |
| Molar Refractivity | 39.66880000000002 | RDKit |
