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Molecule
4-Fluoro-1-Methoxy-2-Methylbenzene
CAS: 399-54-2 · C8H9FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 399-54-2
- Molecular Formula
- C8H9FO
- Molecular Mass
- 140.16 g/mol
Identifiers
CAS Registry Number
399-54-2
SMILES
COc1ccc(F)cc1C
InChI Key
QXOBYWRKNIDHJG-UHFFFAOYSA-N
InChI
InChI=1S/C8H9FO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1-2H3
Names and Synonyms
- 4-Fluoro-1-Methoxy-2-Methylbenzene Synonym
- Benzene, 4-fluoro-1-methoxy-2-methyl- Synonym
- 4-Fluoro-1-methoxy-2-methylbenzene Synonym
- 2-Methyl-4-fluoroanisole Synonym
- 4-Fluoro-2-methylanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.16 g/mol | CAS Common Chemistry |
| 140.15699999999998 g/mol | RDKit | |
| 140.157 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(OC)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QXOBYWRKNIDHJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-1-methoxy-2-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.1427199999999997 | RDKit |
| 2.1427 | RDKit | |
| 2.05 | chempirical lib | |
| Molar Refractivity | 37.68900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 140.063743128 g/mol | RDKit |
| Boiling Point | 62.5-63 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 140.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9FO.
