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Molecule
4-Fluoro-2-Methoxyphenol
CAS: 450-93-1 · C7H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 450-93-1
- Molecular Formula
- C7H7FO2
- Molecular Mass
- 142.13 g/mol
Identifiers
CAS Registry Number
450-93-1
SMILES
COc1cc(F)ccc1O
InChI Key
OULGLTLTWBZBLO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3
Names and Synonyms
- 4-Fluoro-2-Methoxyphenol Systematic Name
- Phenol, 4-fluoro-2-methoxy- Synonym
- 4-Fluoro-2-methoxyphenol Synonym
- 2-Methoxy-4-fluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.13 g/mol | CAS Common Chemistry |
| 142.129 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OULGLTLTWBZBLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-2-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 |
| Boiling Point | 94-95 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
