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2-Fluoro-4-Formylbenzonitrile
CAS: 101048-76-4 | C8H4FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101048-76-4
Molecular Formula:
C8H4FNO
Molecular Weight:
149.12399999999997 g/mol
Names and Synonyms:
2-Fluoro-4-Formylbenzonitrile
Benzonitrile, 2-fluoro-4-formyl-
2-Fluoro-4-formylbenzonitrile
3-Fluoro-4-cyanobenzaldehyde
4-Cyano-3-fluorobenzaldehyde
Identifiers:
SMILES:
N#Cc1ccc(C=O)cc1F
InChI:
InChI=1S/C8H4FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.12399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.027691968 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.86 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5098799999999999 | RDKit |
| molecular_mass | 149.12 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(C=O)C=C1F None | Legacy Database |
| cas-inchi | InChI=1S/C8H4FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H None | Legacy Database |
| cas-inchi-key | InChIKey=MYUPCEIJNBAAFL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 87-88 °C None | Legacy Database |
| cas-name | 2-Fluoro-4-formylbenzonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.50250000000001 | RDKit |
