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Molecule
Formamidine Acetate
CAS: 3473-63-0 · C3H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3473-63-0
- Molecular Formula
- C3H8N2O2
- Molecular Mass
- 104.11 g/mol
Identifiers
CAS Registry Number
3473-63-0
SMILES
CC(=O)O.N=CN
InChI Key
XPOLVIIHTDKJRY-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)
Names and Synonyms
- Formamidine Acetate Synonym
- Methanimidamide, acetate (1:1) Synonym
- Formamidine, monoacetate Synonym
- Methanimidamide, monoacetate Synonym
- Formamidine acetate Synonym
- Formamidinium acetate Synonym
- Methanimidamide acetate Synonym
- Formamidine acetate (1:1) Synonym
- NSC 96608 Synonym
- Formimidamide acetate Synonym
- Acetic acid methanimidamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.11 g/mol | CAS Common Chemistry |
| 104.10900000000001 g/mol | RDKit | |
| 104.109 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.N=CN | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3) | CAS Common Chemistry |
| InChI Key | InChIKey=XPOLVIIHTDKJRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-164 °C | CAS Common Chemistry |
| Name | Formamidine acetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 87.17 Ų | RDKit |
| LogP | -0.35693000000000014 | RDKit |
| -0.3569 | RDKit | |
| Molar Refractivity | 26.2809 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 104.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 104.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8N2O2.
