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2-Amino-6-Fluorobenzonitrile
CAS: 77326-36-4 | C7H5FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77326-36-4
Molecular Formula:
C7H5FN2
Molecular Weight:
136.12899999999996 g/mol
Names and Synonyms:
2-Amino-6-Fluorobenzonitrile
Benzonitrile, 2-amino-6-fluoro-
2-Amino-6-fluorobenzonitrile
2-Cyano-3-fluorophenylamine
6-Amino-2-fluorobenzenecarbonitrile
6-Fluoro-2-aminobenzonitrile
Identifiers:
SMILES:
N#Cc1c(N)cccc1F
InChI:
InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.12899999999996 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2795800000000002 | RDKit |
| molecular_mass | 136.13 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C(F)=CC=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=IQUNZGOZUJITBJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 125-127 °C @ Solvent: Benzene, Hexane None | Legacy Database |
| cas-name | 2-Amino-6-fluorobenzonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.527400000000014 | RDKit |
