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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
Names and Synonyms:
4-Fluoro-3-Methoxybenzonitrile
Benzonitrile, 4-fluoro-3-methoxy-
4-Fluoro-3-methoxybenzonitrile
3-Methoxy-4-fluorobenzonitrile
Identifiers:
SMILES:
COc1cc(C#N)ccc1F
InChI:
InChI=1S/C8H6FNO/c1-11-8-4-6(5-10)2-3-7(8)9/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.14 g/mol | CAS Common Chemistry |
| 151.043342032 g/mol | RDKit | |
| 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 |
| LogP | 1.70598 | RDKit |
| Molar Refractivity | 37.667000000000016 | RDKit |
