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Molecule
4-Amino-3-Fluorobenzonitrile
CAS: 63069-50-1 · C7H5FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63069-50-1
- Molecular Formula
- C7H5FN2
- Molecular Mass
- 136.13 g/mol
Identifiers
CAS Registry Number
63069-50-1
SMILES
N#Cc1ccc(N)c(F)c1
InChI Key
RLMBRRQWBTWGMB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
Names and Synonyms
- 4-Amino-3-Fluorobenzonitrile Systematic Name
- Benzonitrile, 4-amino-3-fluoro- Synonym
- 4-Amino-3-fluorobenzonitrile Synonym
- 4-Cyano-2-fluoroaniline Synonym
- 4-Amino-3-fluorobenzenecarbonitrile Synonym
- 2-Fluoro-4-cyanoaniline Synonym
- 3-Fluoro-4-aminobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.13 g/mol | CAS Common Chemistry |
| 136.12900000000002 g/mol | RDKit | |
| 136.129 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(N)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RLMBRRQWBTWGMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-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 | 1.27958 | RDKit |
| 1.2796 | RDKit | |
| Molar Refractivity | 35.5274 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.
External Resources
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MW = 136.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5FN2.
