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4-Fluoro-Β-Oxobenzenepropanenitrile
CAS: 4640-67-9 | C9H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4640-67-9
Molecular Formula:
C9H6FNO
Molecular Mass:
163.15 g/mol
Names and Synonyms:
4-Fluoro-Β-Oxobenzenepropanenitrile
Benzenepropanenitrile, 4-fluoro-β-oxo-
Acetonitrile, (p-fluorobenzoyl)-
4-Fluoro-β-oxobenzenepropanenitrile
p-Fluorobenzoylacetonitrile
4-Fluorobenzoylacetonitrile
3-(4-Fluorophenyl)-3-oxopropanenitrile
3-(4-Fluorophenyl)-3-oxopropionitrile
3-Oxo-3-(4-fluorophenyl)propanenitrile
α-Cyano-4-fluoroacetophenone
Identifiers:
SMILES:
N#CCC(=O)c1ccc(F)cc1
InChI:
InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
Key Properties
Melting Point
77-78 °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 | 163.15 g/mol | CAS Common Chemistry |
| 163.15099999999998 g/mol | RDKit | |
| 163.043342032 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LOJBBLDAJBJVBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 4-Fluoro-β-oxobenzenepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 1.9220799999999998 | RDKit |
| Molar Refractivity | 40.96050000000002 | RDKit |
