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Molecule
3,4-Dichlorobenzeneacetonitrile
CAS: 3218-49-3 · C8H5Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3218-49-3
- Molecular Formula
- C8H5Cl2N
- Molecular Mass
- 186.04 g/mol
Identifiers
CAS Registry Number
3218-49-3
SMILES
N#CCc1ccc(Cl)c(Cl)c1
InChI Key
QWZNCAFWRZZJMA-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
Names and Synonyms
- 3,4-Dichlorobenzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 3,4-dichloro- Synonym
- Acetonitrile, (3,4-dichlorophenyl)- Synonym
- 3,4-Dichlorobenzeneacetonitrile Synonym
- (3,4-Dichlorophenyl)acetonitrile Synonym
- 3,4-Dichlorobenzyl cyanide Synonym
- NSC 111725 Synonym
- 2-(3,4-Dichlorophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.04 g/mol | CAS Common Chemistry |
| 186.041 g/mol | RDKit | |
| 186.035 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QWZNCAFWRZZJMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | 3,4-Dichlorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.0594800000000015 | RDKit |
| 3.0595 | RDKit | |
| Molar Refractivity | 45.77900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 184.97990452 g/mol | RDKit |
| Boiling Point | 170 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 186.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5Cl2N.
