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Chloroformamidine Hydrochloride
CAS: 29671-92-9 | CH4Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29671-92-9
Molecular Formula:
CH4Cl2N2
Molecular Weight:
114.96300000000002 g/mol
Names and Synonyms:
Chloroformamidine Hydrochloride
Carbamimidic chloride, monohydrochloride
Formamidine, 1-chloro-, monohydrochloride
Chloroformamidine hydrochloride
1-Chloroformamidine hydrochloride
Chloroformamidinium chloride
Carbamimidic chloride hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)Cl
InChI:
InChI=1S/CH3ClN2.ClH/c2-1(3)4;/h(H3,3,4);1H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.96 g/mol | Legacy Database |
| cas-canonical-smile | Cl.ClC(=N)N None | Legacy Database |
| cas-inchi | InChI=1S/CH3ClN2.ClH/c2-1(3)4;/h(H3,3,4);1H None | Legacy Database |
| cas-inchi-key | InChIKey=FUQFHOLPJJETAP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 130 °C (decomp) @ Solvent: Diethyl ether None | Legacy Database |
| cas-name | Chloroformamidine hydrochloride None | Legacy Database |
| LogP | 0.5404700000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.96300000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.97515348799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.015100000000004 | RDKit |
