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3-Fluoro-5-Methylphenol
CAS: 216976-31-7 | C7H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
216976-31-7
Molecular Formula:
C7H7FO
Molecular Weight:
126.12999999999998 g/mol
Names and Synonyms:
3-Fluoro-5-Methylphenol
Phenol, 3-fluoro-5-methyl-
3-Fluoro-5-methylphenol
Identifiers:
SMILES:
Cc1cc(O)cc(F)c1
InChI:
InChI=1S/C7H7FO/c1-5-2-6(8)4-7(9)3-5/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-canonical-smile | FC=1C=C(O)C=C(C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7FO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AYMBVFCWNCCREA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Fluoro-5-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 | 32.8018 | RDKit |
