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2-Chloro-6-Fluorophenol
CAS: 2040-90-6 | C6H4ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2040-90-6
Molecular Formula:
C6H4ClFO
Molecular Weight:
146.54799999999997 g/mol
Names and Synonyms:
2-Chloro-6-Fluorophenol
Phenol, 2-chloro-6-fluoro-
2-Chloro-6-fluorophenol
2-Fluoro-6-chlorophenol
Identifiers:
SMILES:
Oc1c(F)cccc1Cl
InChI:
InChI=1S/C6H4ClFO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
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 |
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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 | 146.54799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.993470648 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 | 2.1847000000000003 | RDKit |
| molecular_mass | 146.55 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=CC(Cl)=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C6H4ClFO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H None | Legacy Database |
| cas-inchi-key | InChIKey=QIAQIYQASAWZPP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 65 °C None | Legacy Database |
| cas-name | 2-Chloro-6-fluorophenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.0748 | RDKit |
