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Molecule
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
Identifiers
CAS Registry Number
65262-96-6
SMILES
COc1cc(O)cc(Cl)c1
InChI Key
LZVYZZFCAMPFOQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO2/c1-10-7-3-5(8)2-6(9)4-7/h2-4,9H,1H3
Names and Synonyms
- 3-Chloro-5-Methoxyphenol Synonym
- Phenol, 3-chloro-5-methoxy- Synonym
- 3-Chloro-5-methoxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.58 g/mol | CAS Common Chemistry |
| 158.584 g/mol | RDKit | |
| 158.581 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 158.013457144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 158.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO2.
