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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 Mass:
126.13 g/mol
Names and Synonyms:
3-Fluoro-4-Methylphenol
Phenol, 3-fluoro-4-methyl-
p-Cresol, 3-fluoro-
3-Fluoro-4-methylphenol
3-Fluoro-4-cresol
Identifiers:
SMILES:
Cc1ccc(O)cc1F
InChI:
InChI=1S/C7H7FO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3
Key Properties
Boiling Point
194-196 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
72 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.13 g/mol | CAS Common Chemistry |
| 126.048093064 g/mol | RDKit | |
| Boiling Point | 194-196 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC(O)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJOOCAXPERKNMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 3-Fluoro-4-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.8397199999999998 | RDKit |
| Molar Refractivity | 32.80179999999999 | RDKit |
