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Molecule
Imidodicarbonimidic Diamide, N-(3-Chlorophenyl)-, Hydrochloride (1:1)
CAS: 2113-05-5 · C8H11Cl2N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2113-05-5
- Molecular Formula
- C8H11Cl2N5
- Molecular Mass
- 248.12 g/mol
Identifiers
CAS Registry Number
2113-05-5
SMILES
Cl.N=C(N)NC(=N)Nc1cccc(Cl)c1
InChI Key
FOWAIJYHRWFTHR-UHFFFAOYSA-N
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
Names and Synonyms
- Imidodicarbonimidic Diamide, N-(3-Chlorophenyl)-, Hydrochloride (1:1) Synonym
- Imidodicarbonimidic diamide, N-(3-chlorophenyl)-, hydrochloride (1:1) Synonym
- Biguanide, 1-(m-chlorophenyl)-, monohydrochloride Synonym
- Imidodicarbonimidic diamide, N-(3-chlorophenyl)-, monohydrochloride Synonym
- N-m-Chlorophenylbiguanide hydrochloride Synonym
- 1-(3-Chlorophenyl)biguanide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.12 g/mol | CAS Common Chemistry |
| 248.11700000000005 g/mol | RDKit | |
| 248.117 g/mol | RDKit | |
| 248.111 g/mol | chempirical lib | |
| 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 |
| 1.5915 | RDKit | |
| Molar Refractivity | 65.0992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.03915071199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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200 ppm
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| 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.
External Resources
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MW = 248.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11Cl2N5.
