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Imidodicarbonimidic Diamide, N-(3-Chlorophenyl)-, Hydrochloride (1:1)
CAS: 2113-05-5 | C8H11Cl2N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2113-05-5
Molecular Formula:
C8H11Cl2N5
Molecular Mass:
248.12 g/mol
Names and Synonyms:
Imidodicarbonimidic Diamide, N-(3-Chlorophenyl)-, Hydrochloride (1:1)
Imidodicarbonimidic diamide, N-(3-chlorophenyl)-, hydrochloride (1:1)
Biguanide, 1-(m-chlorophenyl)-, monohydrochloride
Imidodicarbonimidic diamide, N-(3-chlorophenyl)-, monohydrochloride
N-m-Chlorophenylbiguanide hydrochloride
1-(3-Chlorophenyl)biguanide hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)NC(=N)Nc1cccc(Cl)c1
InChI:
InChI=1S/C8H10ClN5.ClH/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
Key Properties
Melting Point
208 °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 |
|---|
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 | 248.12 g/mol | CAS Common Chemistry |
| 248.11700000000005 g/mol | RDKit | |
| 247.03915071199998 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=CC(=C1)NC(=N)NC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClN5.ClH/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=FOWAIJYHRWFTHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C | CAS Common Chemistry |
| Name | Imidodicarbonimidic diamide, N-(3-chlorophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.5915399999999993 | RDKit |
| Molar Refractivity | 65.0992 | RDKit |
