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Molecule
4-Fluoro-3-Methoxybenzonitrile
CAS: 243128-37-2 · C8H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 243128-37-2
- Molecular Formula
- C8H6FNO
- Molecular Mass
- 151.14 g/mol
Identifiers
CAS Registry Number
243128-37-2
SMILES
COc1cc(C#N)ccc1F
InChI Key
FOWHAPVFVBXMBK-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNO/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4H,1H3
Names and Synonyms
- 4-Fluoro-3-Methoxybenzonitrile Synonym
- Benzonitrile, 4-fluoro-3-methoxy- Synonym
- 4-Fluoro-3-methoxybenzonitrile Synonym
- 3-Methoxy-4-fluorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.14 g/mol | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(F)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNO/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FOWHAPVFVBXMBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-3-methoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 1.70598 | RDKit |
| 1.706 | RDKit | |
| Molar Refractivity | 37.667000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.043342032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 151.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FNO.
