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Imidodicarbonimidic Diamide, N-(2,4-Difluorophenyl)-, Hydrochloride (1:1)
CAS: 66088-52-6 | C8H10ClF2N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66088-52-6
Molecular Formula:
C8H10ClF2N5
Molecular Mass:
249.65 g/mol
Names and Synonyms:
Imidodicarbonimidic Diamide, N-(2,4-Difluorophenyl)-, Hydrochloride (1:1)
Imidodicarbonimidic diamide, N-(2,4-difluorophenyl)-, hydrochloride (1:1)
Imidodicarbonimidic diamide, N-(2,4-difluorophenyl)-, monohydrochloride
1-(2,4-Difluorophenyl)biguanide hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)NC(=N)Nc1ccc(F)cc1F
InChI:
InChI=1S/C8H9F2N5.ClH/c9-4-1-2-6(5(10)3-4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.65 g/mol | CAS Common Chemistry |
| 249.65200000000002 g/mol | RDKit | |
| 249.05927943999998 g/mol | RDKit | |
| Canonical SMILES | Cl.FC1=CC=C(NC(=N)NC(=N)N)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9F2N5.ClH/c9-4-1-2-6(5(10)3-4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H | CAS Common Chemistry |
| InChI Key | InChIKey=XIUCHDFQXPAMQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidodicarbonimidic diamide, N-(2,4-difluorophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.78 Ų | RDKit |
| LogP | 1.2163399999999995 | RDKit |
| Molar Refractivity | 60.00519999999999 | RDKit |
