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Formamidine Acetate
CAS: 3473-63-0 | C3H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3473-63-0
Molecular Formula:
C3H8N2O2
Molecular Weight:
104.10900000000001 g/mol
Names and Synonyms:
Formamidine Acetate
Methanimidamide, acetate (1:1)
Formamidine, monoacetate
Methanimidamide, monoacetate
Formamidine acetate
Formamidinium acetate
Methanimidamide acetate
Formamidine acetate (1:1)
NSC 96608
Formimidamide acetate
Acetic acid methanimidamide
Identifiers:
SMILES:
CC(=O)O.N=CN
InChI:
InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 104.10900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 87.17 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.35693000000000014 | RDKit |
| molecular_mass | 104.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C.N=CN None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3) None | Legacy Database |
| cas-inchi-key | InChIKey=XPOLVIIHTDKJRY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 162-164 °C None | Legacy Database |
| cas-name | Formamidine acetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.2809 | RDKit |
