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Carbamimidic Acid, Methyl Ester, Hydrochloride (1:1)
CAS: 5329-33-9 | C2H7ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5329-33-9
Molecular Formula:
C2H7ClN2O
Molecular Weight:
110.54400000000001 g/mol
Names and Synonyms:
Carbamimidic Acid, Methyl Ester, Hydrochloride (1:1)
Carbamimidic acid, methyl ester, hydrochloride (1:1)
Pseudourea, 2-methyl-, monohydrochloride
Carbamimidic acid, methyl ester, monohydrochloride
Pseudourea, 2-methyl-, hydrochloride
O-Methylisourea hydrochloride
2-Methylpseudourea hydrochloride
O-Methyluronium chloride
Methyl carbamimidate hydrochloride
Identifiers:
SMILES:
COC(=N)N.Cl
InChI:
InChI=1S/C2H6N2O.ClH/c1-5-2(3)4;/h1H3,(H3,3,4);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.54400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.024690524 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 59.099999999999994 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.05192999999999981 | RDKit |
| molecular_mass | 110.54 g/mol | Legacy Database |
| cas-canonical-smile | Cl.N=C(OC)N None | Legacy Database |
| cas-inchi | InChI=1S/C2H6N2O.ClH/c1-5-2(3)4;/h1H3,(H3,3,4);1H None | Legacy Database |
| cas-inchi-key | InChIKey=MUDVUWOLBJRUGF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 122-124 °C (decomp) @ Solvent: Methanol None | Legacy Database |
| cas-name | Carbamimidic acid, methyl ester, hydrochloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.1711 | RDKit |
