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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 Mass:
149.12 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
Key Properties
Melting Point
87-88 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.12 g/mol | CAS Common Chemistry |
| 149.12399999999997 g/mol | RDKit | |
| 149.027691968 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=O)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H | CAS Common Chemistry |
| InChI Key | InChIKey=MYUPCEIJNBAAFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | 2-Fluoro-4-formylbenzonitrile | 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 | 40.86 Ų | RDKit |
| LogP | 1.5098799999999999 | RDKit |
| Molar Refractivity | 36.50250000000001 | RDKit |
