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3-Fluoro-4-Methylphenol
CAS: 452-78-8 | C7H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-78-8
Molecular Formula:
C7H7FO
Molecular Weight:
126.13 g/mol
Names and Synonyms:
3-Fluoro-4-Methylphenol
3-Fluoro-4-cresol
3-Fluoro-4-methylphenol
p-Cresol, 3-fluoro-
Phenol, 3-fluoro-4-methyl-
Identifiers:
SMILES:
Cc1ccc(O)cc1F
InChI:
InChI=1S/C7H7FO/c1-5-2-3-6(9)4-7(5)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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.13 g/mol | Legacy Database |
| cas-boiling-point | 194-196 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC(O)=CC=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7FO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GJOOCAXPERKNMN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 72 °C None | Legacy Database |
| cas-name | 3-Fluoro-4-methylphenol None | Legacy Database |
| LogP | 1.8397199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.13 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.048093064 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.80179999999999 | RDKit |
