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2-Fluoro-6-Methoxybenzonitrile
CAS: 94088-46-7 | C8H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94088-46-7
Molecular Formula:
C8H6FNO
Molecular Mass:
151.14 g/mol
Names and Synonyms:
2-Fluoro-6-Methoxybenzonitrile
Benzonitrile, 2-fluoro-6-methoxy-
2-Fluoro-6-methoxybenzonitrile
2-Methoxy-6-fluorobenzonitrile
6-Methoxy-2-fluorobenzonitrile
Identifiers:
SMILES:
COc1cccc(F)c1C#N
InChI:
InChI=1S/C8H6FNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
Key Properties
Melting Point
93-95 °C @ Solvent: Carbon tetrachloride
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.14 g/mol | CAS Common Chemistry |
| 151.043342032 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(F)=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPMSIWYNTPSPMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-95 °C @ Solvent: Carbon tetrachloride | CAS Common Chemistry |
| Name | 2-Fluoro-6-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 |
| LogP | 1.70598 | RDKit |
| Molar Refractivity | 37.667000000000016 | RDKit |
