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4-Fluorophenol
CAS: 371-41-5 | C6H5FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
371-41-5
Molecular Formula:
C6H5FO
Molecular Weight:
112.103 g/mol
Names and Synonyms:
4-Fluorophenol
NSC 10295
4-Hydroxyphenyl fluoride
p-Fluorophenol
4-Fluorophenol
Phenol, p-fluoro-
Phenol, 4-fluoro-
Identifiers:
SMILES:
Oc1ccc(F)cc1
InChI:
InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.103 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.032443 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 1.5312999999999999 | RDKit |
| molecular_mass | 112.10 g/mol | Legacy Database |
| cas-boiling-point | 185.5 °C None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(O)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H None | Legacy Database |
| cas-inchi-key | InChIKey=RHMPLDJJXGPMEX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 48 °C None | Legacy Database |
| cas-name | 4-Fluorophenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.064799999999995 | RDKit |
