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Molecule
Chloroformamidine Hydrochloride
CAS: 29671-92-9 · CH4Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29671-92-9
- Molecular Formula
- CH4Cl2N2
- Molecular Mass
- 114.96 g/mol
Identifiers
CAS Registry Number
29671-92-9
SMILES
Cl.N=C(N)Cl
InChI Key
FUQFHOLPJJETAP-UHFFFAOYSA-N
InChI
InChI=1S/CH3ClN2.ClH/c2-1(3)4;/h(H3,3,4);1H
Names and Synonyms
- Chloroformamidine Hydrochloride Synonym
- Carbamimidic chloride, monohydrochloride Synonym
- Formamidine, 1-chloro-, monohydrochloride Synonym
- Chloroformamidine hydrochloride Synonym
- 1-Chloroformamidine hydrochloride Synonym
- Chloroformamidinium chloride Synonym
- Carbamimidic chloride hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.96 g/mol | CAS Common Chemistry |
| 114.96300000000002 g/mol | RDKit | |
| 114.963 g/mol | RDKit | |
| 114.957 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/CH3ClN2.ClH/c2-1(3)4;/h(H3,3,4);1H | CAS Common Chemistry |
| InChI Key | InChIKey=FUQFHOLPJJETAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C (decomp) @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | Chloroformamidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| 49.87 Ų | RDKit | |
| LogP | 0.5404700000000001 | RDKit |
| 0.5405 | RDKit | |
| Molar Refractivity | 25.015100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.97515348799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 114.96 g/mol. Edit any field — others recompute live.
