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Benzenecarboximidamide, 3-Fluoro-4-Methyl-, Hydrochloride (1:1)
CAS: 175277-88-0 | C8H10ClFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175277-88-0
Molecular Formula:
C8H10ClFN2
Molecular Mass:
188.63 g/mol
Names and Synonyms:
Benzenecarboximidamide, 3-Fluoro-4-Methyl-, Hydrochloride (1:1)
Benzenecarboximidamide, 3-fluoro-4-methyl-, hydrochloride (1:1)
Benzenecarboximidamide, 3-fluoro-4-methyl-, monohydrochloride
3-Fluoro-4-methylbenzamidine hydrochloride
3-Fluoro-4-methylbenzene-1-carboximidamide hydrochloride
3-Fluoro-4-methylbenzimidamide hydrochloride
Identifiers:
SMILES:
Cc1ccc(C(=N)N)cc1F.Cl
InChI:
InChI=1S/C8H9FN2.ClH/c1-5-2-3-6(8(10)11)4-7(5)9;/h2-4H,1H3,(H3,10,11);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.63 g/mol | CAS Common Chemistry |
| 188.633 g/mol | RDKit | |
| 188.05165422 g/mol | RDKit | |
| Canonical SMILES | Cl.FC1=CC(=CC=C1C)C(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FN2.ClH/c1-5-2-3-6(8(10)11)4-7(5)9;/h2-4H,1H3,(H3,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VXAQJXKADWRKGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenecarboximidamide, 3-fluoro-4-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| LogP | 1.8399899999999998 | RDKit |
| Molar Refractivity | 49.401100000000014 | RDKit |
