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4-Chloro-3-Ethylphenol
CAS: 14143-32-9 | C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14143-32-9
Molecular Formula:
C8H9ClO
Molecular Mass:
156.61 g/mol
Names and Synonyms:
4-Chloro-3-Ethylphenol
Phenol, 4-chloro-3-ethyl-
4-Chloro-3-ethylphenol
3-Ethyl-4-chlorophenol
Identifiers:
SMILES:
CCc1cc(O)ccc1Cl
InChI:
InChI=1S/C8H9ClO/c1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.61 g/mol | CAS Common Chemistry |
| 156.61199999999997 g/mol | RDKit | |
| 156.034192588 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(O)C=C1CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVKVZPIRWWREJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-3-ethylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.6080000000000005 | RDKit |
| Molar Refractivity | 42.49480000000002 | RDKit |
