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Molecule
Acrylonitrile
CAS: 107-13-1 · C3H3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-13-1
- Molecular Formula
- C3H3N
- Molecular Mass
- 53.06 g/mol
Identifiers
CAS Registry Number
107-13-1
SMILES
C=CC#N
InChI Key
NLHHRLWOUZZQLW-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
Names and Synonyms
- Acrylonitrile Common Name
- 2-Propenenitrile Synonym
- Acrylonitrile Synonym
- Acrylon Synonym
- Carbacryl Synonym
- Cyanoethylene Synonym
- Fumigrain Synonym
- Propenenitrile Synonym
- VCN Synonym
- Vinyl cyanide Synonym
- Ventox Synonym
- Cyanoethene Synonym
- NSC 6362 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Acrylonitrile | CAS Common Chemistry |
| Molecular Mass | 53.06 g/mol | CAS Common Chemistry |
| 53.06399999999999 g/mol | RDKit | |
| 53.064 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8004 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acrylonitrile | CAS Common Chemistry |
| Canonical SMILES | N#CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -82 °C | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 0.6959799999999999 | RDKit |
| 0.696 | RDKit | |
| Molar Refractivity | 15.81 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 53.026549096 g/mol | RDKit |
| Boiling Point | 77.3 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
|---|
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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Quick conversion
MW = 53.06 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
