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Molecule
Ethylformamide
CAS: 627-45-2 · C3H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 627-45-2
- Molecular Formula
- C3H7NO
- Molecular Mass
- 73.09 g/mol
Identifiers
CAS Registry Number
627-45-2
SMILES
CCN=CO
InChI Key
KERBAAIBDHEFDD-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)
Names and Synonyms
- Ethylformamide Synonym
- Formamide, N-ethyl- Synonym
- N-Ethylformamide Synonym
- N-Formylethylamine Synonym
- Ethylformamide Synonym
- NSC 404522 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 73.09 g/mol | CAS Common Chemistry |
| 73.095 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9552 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 198 °C | CAS Common Chemistry |
| Canonical SMILES | O=CNCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=KERBAAIBDHEFDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethylformamide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 0.5926 | RDKit |
| Molar Refractivity | 21.661799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 73.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 73.09 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO.
