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Molecule
2,3-Dichloropropanenitrile
CAS: 2601-89-0 · C3H3Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2601-89-0
- Molecular Formula
- C3H3Cl2N
- Molecular Mass
- 123.97 g/mol
Identifiers
CAS Registry Number
2601-89-0
SMILES
N#CC(Cl)CCl
InChI Key
RJJDLPQZNANQDQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H3Cl2N/c4-1-3(5)2-6/h3H,1H2
Names and Synonyms
- 2,3-Dichloropropanenitrile Synonym
- Propanenitrile, 2,3-dichloro- Synonym
- Propionitrile, 2,3-dichloro- Synonym
- 2,3-Dichloropropanenitrile Synonym
- 2,3-Dichloropropionitrile Synonym
- α,β-Dichloropropionitrile Synonym
- NSC 38447 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.97 g/mol | CAS Common Chemistry |
| 123.97000000000001 g/mol | RDKit | |
| 123.964 g/mol | chempirical lib | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.338 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Cl2N/c4-1-3(5)2-6/h3H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RJJDLPQZNANQDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C (decomp) | CAS Common Chemistry |
| Name | 2,3-Dichloropropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.35618 | RDKit |
| 1.3562 | RDKit | |
| Molar Refractivity | 25.973999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 122.96425445599999 g/mol | RDKit |
| Boiling Point | 86-87 °C @ 36 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 123.97 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
