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2-Fluoro-5-Methoxybenzonitrile
CAS: 127667-01-0 | C8H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127667-01-0
Molecular Formula:
C8H6FNO
Molecular Weight:
151.14 g/mol
Names and Synonyms:
2-Fluoro-5-Methoxybenzonitrile
2-Fluoro-5-(methyloxy)benzonitrile
2-Fluoro-5-methoxybenzonitrile
Benzonitrile, 2-fluoro-5-methoxy-
Identifiers:
SMILES:
COc1ccc(F)c(C#N)c1
InChI:
InChI=1S/C8H6FNO/c1-11-7-2-3-8(9)6(4-7)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 |
|---|---|---|---|
| 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 |
| Physical Properties | LogP | 1.70598 | RDKit |
| molecular_mass | 151.14 g/mol | Legacy Database | |
| cas-canonical-smile | N#CC1=CC(OC)=CC=C1F | Legacy Database | |
| cas-inchi | InChI=1S/C8H6FNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=VBZLRHYLNXWZIU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 82-84 °C @ Solvent: Diisopropyl ether | Legacy Database | |
| cas-name | 2-Fluoro-5-methoxybenzonitrile | Legacy Database | |
| Molar | Molar Refractivity | 37.667000000000016 | RDKit |
