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4-Amino-2-Fluorobenzonitrile
CAS: 53312-80-4 | C7H5FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53312-80-4
Molecular Formula:
C7H5FN2
Molecular Weight:
136.129 g/mol
Names and Synonyms:
4-Amino-2-Fluorobenzonitrile
Benzonitrile, 4-amino-2-fluoro-
4-Amino-2-fluorobenzonitrile
2-Fluoro-4-aminobenzonitrile
4-Cyano-3-fluoroaniline
Identifiers:
SMILES:
N#Cc1ccc(N)cc1F
InChI:
InChI=1S/C7H5FN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.13 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(N)C=C1F None | Legacy Database |
| cas-inchi | InChI=1S/C7H5FN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FDUGOYTWYJZNNP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Amino-2-fluorobenzonitrile None | Legacy Database |
| LogP | 1.27958 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.129 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.04367638 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.81 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.5274 | RDKit |
