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Molecule
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 Mass
- 142.13 g/mol
Identifiers
CAS Registry Number
452-11-9
SMILES
COc1ccc(O)cc1F
InChI Key
ORECFXMTZQZHSP-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3
Names and Synonyms
- 3-Fluoro-4-Methoxyphenol Systematic Name
- Phenol, 3-fluoro-4-methoxy- Synonym
- 3-Fluoro-4-methoxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.13 g/mol | CAS Common Chemistry |
| 142.12899999999996 g/mol | RDKit | |
| 142.129 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(O)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORECFXMTZQZHSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | 3-Fluoro-4-methoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.5398999999999998 | RDKit |
| 1.5399 | RDKit | |
| Molar Refractivity | 34.616800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 142.043007684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 142.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7FO2.
