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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 Weight:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.14 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C(F)=CC=CC1OC | Legacy Database | |
| cas-inchi | InChI=1S/C8H6FNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=YPMSIWYNTPSPMV-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 93-95 °C @ Solvent: Carbon tetrachloride | Legacy Database | |
| cas-name | 2-Fluoro-6-methoxybenzonitrile | Legacy Database | |
| LogP | 1.70598 | RDKit | |
| Molecular | Molecular Weight | 151.14 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.043342032 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| Molar | Molar Refractivity | 37.667000000000016 | RDKit |
