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3-Fluoro-4-Methoxyphenol
CAS: 452-11-9 | C7H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-11-9
Molecular Formula:
C7H7FO2
Molecular Weight:
142.12899999999996 g/mol
Names and Synonyms:
3-Fluoro-4-Methoxyphenol
3-Fluoro-4-methoxyphenol
Phenol, 3-fluoro-4-methoxy-
Identifiers:
SMILES:
COc1ccc(O)cc1F
InChI:
InChI=1S/C7H7FO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.12899999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.043007684 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5398999999999998 | RDKit |
| molecular_mass | 142.13 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC(O)=CC=C1OC None | Legacy Database |
| cas-inchi | InChI=1S/C7H7FO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ORECFXMTZQZHSP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 54-55 °C None | Legacy Database |
| cas-name | 3-Fluoro-4-methoxyphenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.616800000000005 | RDKit |
