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Molecule
(4-Chlorophenyl)Acetonitrile
CAS: 140-53-4 · C8H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-53-4
- Molecular Formula
- C8H6ClN
- Molecular Mass
- 151.60 g/mol
Identifiers
CAS Registry Number
140-53-4
SMILES
N#CCc1ccc(Cl)cc1
InChI Key
IVYMIRMKXZAHRV-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
Names and Synonyms
- (4-Chlorophenyl)Acetonitrile Synonym
- Benzeneacetonitrile, 4-chloro- Synonym
- Acetonitrile, (p-chlorophenyl)- Synonym
- 4-Chlorobenzeneacetonitrile Synonym
- (p-Chlorophenyl)acetonitrile Synonym
- p-Chlorobenzyl cyanide Synonym
- (4-Chlorophenyl)acetonitrile Synonym
- 4-Chlorobenzyl cyanide Synonym
- 2-(4-Chlorophenyl)acetonitrile Synonym
- p-Chloro-α-cyanotoluene Synonym
- 4-Chlorobenzyl nitrile Synonym
- p-Chlorbenzylnitrile Synonym
- NSC 49108 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.60 g/mol | CAS Common Chemistry |
| 151.596 g/mol | RDKit | |
| 151.593 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.1968 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IVYMIRMKXZAHRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | (4-Chlorophenyl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.40608 | RDKit |
| 2.4061 | RDKit | |
| Molar Refractivity | 40.76900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.018876872 g/mol | RDKit |
| Boiling Point | 100-101 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 151.60 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClN.
