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Molecule
5-Amino-2-Fluorobenzonitrile
CAS: 53312-81-5 · C7H5FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53312-81-5
- Molecular Formula
- C7H5FN2
- Molecular Mass
- 136.13 g/mol
Identifiers
CAS Registry Number
53312-81-5
SMILES
N#Cc1cc(N)ccc1F
InChI Key
HHTRAISBAAXRKZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FN2/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,10H2
Names and Synonyms
- 5-Amino-2-Fluorobenzonitrile Synonym
- Benzonitrile, 5-amino-2-fluoro- Synonym
- 5-Amino-2-fluorobenzonitrile Synonym
- 3-Cyano-4-fluoroaniline Synonym
- 2-Fluoro-5-aminobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.13 g/mol | CAS Common Chemistry |
| 136.129 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(N)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FN2/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HHTRAISBAAXRKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-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 | 35.52740000000001 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
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
