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Robenidine
CAS: 25875-51-8 | C15H13Cl2N5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
25875-51-8
Molecular Formula:
C15H13Cl2N5
Molecular Mass:
334.21 g/mol
Names and Synonyms:
Robenidine
Carbonimidic dihydrazide, 2,2′-bis[(4-chlorophenyl)methylene]-
Guanidine, 1,3-bis[(p-chlorobenzylidene)amino]-
Carbonimidic dihydrazide, bis[(4-chlorophenyl)methylene]-
Benzaldehyde, p-chloro-, dihydrazone with 1,3-diaminoguanidine
2,2′-Bis[(4-chlorophenyl)methylene]carbonimidic dihydrazide
1,3-Bis(p-chlorobenzylideneamino)guanidine
1,3-Bis(4-chlorobenzylideneamino)guanidine
Robenidine
Khimcoccid
Chimcoccid
Identifiers:
SMILES:
N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1
InChI:
InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)
Key Properties
Melting Point
187-188 °C
CAS Common Chemistry
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 |
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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 | 334.21 g/mol | CAS Common Chemistry |
| 334.21000000000004 g/mol | RDKit | |
| 333.05480077600004 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=NNC(=N)NN=CC2=CC=C(Cl)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=MOOFYEJFXBSZGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C | CAS Common Chemistry |
| Name | Robenidine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.63 Ų | RDKit |
| LogP | 3.4753700000000016 | RDKit |
| Molar Refractivity | 92.0901 | RDKit |
