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4-Fluoro-2-Methylphenol
CAS: 452-72-2 | C7H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-72-2
Molecular Formula:
C7H7FO
Molecular Weight:
126.12999999999998 g/mol
Names and Synonyms:
4-Fluoro-2-Methylphenol
NSC 10340
2-Methyl-4-fluorophenol
4-Fluoro-o-cresol
4-Fluoro-2-methylphenol
o-Cresol, 4-fluoro-
Phenol, 4-fluoro-2-methyl-
Identifiers:
SMILES:
Cc1cc(F)ccc1O
InChI:
InChI=1S/C7H7FO/c1-5-4-6(8)2-3-7(5)9/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 | 83 °C @ Press: 9 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(O)C(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7FO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GKQDDKKGDIVDAG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 33-34 °C None | Legacy Database |
| cas-name | 4-Fluoro-2-methylphenol None | Legacy Database |
| LogP | 1.8397199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.12999999999998 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 |
