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4-Amino-3-Fluorobenzonitrile
CAS: 63069-50-1 | C7H5FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63069-50-1
Molecular Formula:
C7H5FN2
Molecular Weight:
136.12900000000002 g/mol
Names and Synonyms:
4-Amino-3-Fluorobenzonitrile
3-Fluoro-4-aminobenzonitrile
2-Fluoro-4-cyanoaniline
4-Amino-3-fluorobenzenecarbonitrile
4-Cyano-2-fluoroaniline
4-Amino-3-fluorobenzonitrile
Benzonitrile, 4-amino-3-fluoro-
Identifiers:
SMILES:
N#Cc1ccc(N)c(F)c1
InChI:
InChI=1S/C7H5FN2/c8-6-3-5(4-9)1-2-7(6)10/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(F)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5FN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RLMBRRQWBTWGMB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Amino-3-fluorobenzonitrile None | Legacy Database |
| LogP | 1.27958 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.12900000000002 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 |
