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Molecule
2-Amino-6-Fluorobenzonitrile
CAS: 77326-36-4 · C7H5FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77326-36-4
- Molecular Formula
- C7H5FN2
- Molecular Mass
- 136.13 g/mol
Identifiers
CAS Registry Number
77326-36-4
SMILES
N#Cc1c(N)cccc1F
InChI Key
IQUNZGOZUJITBJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
Names and Synonyms
- 2-Amino-6-Fluorobenzonitrile Synonym
- Benzonitrile, 2-amino-6-fluoro- Synonym
- 2-Amino-6-fluorobenzonitrile Synonym
- 2-Cyano-3-fluorophenylamine Synonym
- 6-Amino-2-fluorobenzenecarbonitrile Synonym
- 6-Fluoro-2-aminobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.13 g/mol | CAS Common Chemistry |
| 136.12899999999996 g/mol | RDKit | |
| 136.129 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(F)=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IQUNZGOZUJITBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-127 °C @ Solvent: Benzene, Hexane | CAS Common Chemistry |
| Name | 2-Amino-6-fluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.2795800000000002 | RDKit |
| 1.2796 | RDKit | |
| Molar Refractivity | 35.527400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.04367638 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 136.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5FN2.
