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Molecule
1-Fluoro-3-Methoxybenzene
CAS: 456-49-5 · C7H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 456-49-5
- Molecular Formula
- C7H7FO
- Molecular Mass
- 126.13 g/mol
Identifiers
CAS Registry Number
456-49-5
SMILES
COc1cccc(F)c1
InChI Key
MFJNOXOAIFNSBX-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Names and Synonyms
- 1-Fluoro-3-Methoxybenzene Systematic Name
- Benzene, 1-fluoro-3-methoxy- Synonym
- Anisole, m-fluoro- Synonym
- 1-Fluoro-3-methoxybenzene Synonym
- 3-Fluoroanisole Synonym
- m-Fluoroanisole Synonym
- m-Fluorophenyl methyl ether Synonym
- m-Fluoroanisole Synonym
- NSC 88277 Synonym
- 3-Methoxyphenyl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.13 g/mol | CAS Common Chemistry |
| 126.12999999999998 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.107 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 159 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MFJNOXOAIFNSBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | 1-Fluoro-3-methoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.8342999999999998 | RDKit |
| 1.8343 | RDKit | |
| 1.66 | chempirical lib | |
| Molar Refractivity | 32.952 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 126.048093064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 126.13 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7FO.
