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Molecule
4-Fluorobenzamidine
CAS: 2339-59-5 · C7H7FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2339-59-5
- Molecular Formula
- C7H7FN2
- Molecular Mass
- 138.15 g/mol
Identifiers
CAS Registry Number
2339-59-5
SMILES
N=C(N)c1ccc(F)cc1
InChI Key
OSTGTIZRQZOYAH-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)
Names and Synonyms
- 4-Fluorobenzamidine Synonym
- Benzenecarboximidamide, 4-fluoro- Synonym
- Benzamidine, p-fluoro- Synonym
- 4-Fluorobenzenecarboximidamide Synonym
- p-Fluorobenzamidine Synonym
- 4-Fluorobenzamidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.15 g/mol | CAS Common Chemistry |
| 138.14499999999998 g/mol | RDKit | |
| 138.145 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OSTGTIZRQZOYAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluorobenzamidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| 49.87 Ų | RDKit | |
| LogP | 1.1097700000000004 | RDKit |
| 1.1098 | RDKit | |
| Molar Refractivity | 37.416100000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.059326444 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 = 138.15 g/mol. Edit any field — others recompute live.
