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2-[2-(2-Fluorophenyl)-2-Oxoethyl]Propanedinitrile
CAS: 312307-38-3 | C11H7FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
312307-38-3
Molecular Formula:
C11H7FN2O
Molecular Mass:
202.19 g/mol
Names and Synonyms:
2-[2-(2-Fluorophenyl)-2-Oxoethyl]Propanedinitrile
Propanedinitrile, 2-[2-(2-fluorophenyl)-2-oxoethyl]-
Propanedinitrile, [2-(2-fluorophenyl)-2-oxoethyl]-
2-[2-(2-Fluorophenyl)-2-oxoethyl]propanedinitrile
2-(2-(2-Fluorophenyl)-2-oxoethyl)malononitrile
Identifiers:
SMILES:
N#CC(C#N)CC(=O)c1ccccc1F
InChI:
InChI=1S/C11H7FN2O/c12-10-4-2-1-3-9(10)11(15)5-8(6-13)7-14/h1-4,8H,5H2
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 | 202.19 g/mol | CAS Common Chemistry |
| 202.18800000000002 g/mol | RDKit | |
| 202.054241064 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)CC(=O)C=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C11H7FN2O/c12-10-4-2-1-3-9(10)11(15)5-8(6-13)7-14/h1-4,8H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NOUFLZSMHQHSHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[2-(2-Fluorophenyl)-2-oxoethyl]propanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.65 Ų | RDKit |
| LogP | 2.0618600000000002 | RDKit |
| Molar Refractivity | 50.06350000000001 | RDKit |
