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4-Fluoro-2-Methylbenzonitrile
CAS: 147754-12-9 | C8H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147754-12-9
Molecular Formula:
C8H6FN
Molecular Weight:
135.141 g/mol
Names and Synonyms:
4-Fluoro-2-Methylbenzonitrile
4-Fluoro-2-methylbenzonitrile
Benzonitrile, 4-fluoro-2-methyl-
Identifiers:
SMILES:
Cc1cc(F)ccc1C#N
InChI:
InChI=1S/C8H6FN/c1-6-4-8(9)3-2-7(6)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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.141 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.048427412 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0058 | RDKit |
| molecular_mass | 135.14 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(F)C=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C8H6FN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BJBXUIUJKPOZLV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Fluoro-2-methylbenzonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.85200000000001 | RDKit |
