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2-Fluoro-4-Iodobenzonitrile
CAS: 137553-42-5 | C7H3FIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
137553-42-5
Molecular Formula:
C7H3FIN
Molecular Mass:
247.01 g/mol
Names and Synonyms:
2-Fluoro-4-Iodobenzonitrile
Benzonitrile, 2-fluoro-4-iodo-
2-Fluoro-4-iodobenzonitrile
3-Fluoro-4-cyano-1-iodobenzene
4-Cyano-3-fluoroiodobenzene
4-Iodo-2-fluorobenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(I)cc1F
InChI:
InChI=1S/C7H3FIN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
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 | 247.01 g/mol | CAS Common Chemistry |
| 247.00999999999996 g/mol | RDKit | |
| 246.929425316 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(I)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3FIN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WHQVXHBSTRFRCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-4-iodobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.3019800000000004 | RDKit |
| Molar Refractivity | 43.832 | RDKit |
