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Molecule
Methyl Cyanoformate
CAS: 17640-15-2 · C3H3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17640-15-2
- Molecular Formula
- C3H3NO2
- Molecular Mass
- 85.06 g/mol
Identifiers
CAS Registry Number
17640-15-2
SMILES
COC(=O)C#N
InChI Key
OBWFJXLKRAFEDI-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3
Names and Synonyms
- Methyl Cyanoformate Synonym
- Carbonocyanidic acid, methyl ester Synonym
- Formic acid, cyano-, methyl ester Synonym
- Methyl cyanoformate Synonym
- Methyl carbonocyanidate Synonym
- Mander's reagent Synonym
- Cyanoformic acid methyl ester Synonym
- [(Cyanocarbonyl)oxy]methane Synonym
- 2-Methoxy-2-oxoacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.06 g/mol | CAS Common Chemistry |
| 85.06200000000001 g/mol | RDKit | |
| 85.062 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0719 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_cyanoformate | CAS Common Chemistry |
| Canonical SMILES | N#CC(=O)OC | CAS Common Chemistry |
| Boiling Point | 96-97 °C | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBWFJXLKRAFEDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C | CAS Common Chemistry |
| Name | Methyl cyanoformate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | -0.3170200000000001 | RDKit |
| -0.317 | RDKit | |
| Molar Refractivity | 17.628999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 85.016378336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 85.06 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
