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Molecule
2-[Cyano(2,3-Dichlorophenyl)Methylene]Hydrazinecarboximidamide
CAS: 84689-20-3 · C9H7Cl2N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84689-20-3
- Molecular Formula
- C9H7Cl2N5
- Molecular Mass
- 256.10 g/mol
Identifiers
CAS Registry Number
84689-20-3
SMILES
N#CC(=NNC(=N)N)c1cccc(Cl)c1Cl
InChI Key
BXDSJOGMJUKSAE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7Cl2N5/c10-6-3-1-2-5(8(6)11)7(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)
Names and Synonyms
- 2-[Cyano(2,3-Dichlorophenyl)Methylene]Hydrazinecarboximidamide Systematic Name
- Hydrazinecarboximidamide, 2-[cyano(2,3-dichlorophenyl)methylene]- Synonym
- 2-[Cyano(2,3-dichlorophenyl)methylene]hydrazinecarboximidamide Synonym
- (2,3-Dichlorophenyl)(guanidinylimino)acetonitrile Synonym
- 2-(2,3-Dichlorophenyl)-2-guanidinyliminoacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.10 g/mol | CAS Common Chemistry |
| 256.096 g/mol | RDKit | |
| 256.09 g/mol | chempirical lib | |
| Canonical SMILES | N#CC(=NNC(=N)N)C=1C=CC=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H7Cl2N5/c10-6-3-1-2-5(8(6)11)7(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=BXDSJOGMJUKSAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | 2-[Cyano(2,3-dichlorophenyl)methylene]hydrazinecarboximidamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.05 Ų | RDKit |
| LogP | 1.7041499999999996 | RDKit |
| 1.7041 | RDKit | |
| Molar Refractivity | 63.66180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.00785058399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 256.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7Cl2N5.
