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(4-Chlorophenyl)Acetonitrile
CAS: 140-53-4 | C8H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-53-4
Molecular Formula:
C8H6ClN
Molecular Weight:
151.596 g/mol
Names and Synonyms:
(4-Chlorophenyl)Acetonitrile
Benzeneacetonitrile, 4-chloro-
Acetonitrile, (p-chlorophenyl)-
4-Chlorobenzeneacetonitrile
(p-Chlorophenyl)acetonitrile
p-Chlorobenzyl cyanide
(4-Chlorophenyl)acetonitrile
4-Chlorobenzyl cyanide
2-(4-Chlorophenyl)acetonitrile
p-Chloro-α-cyanotoluene
4-Chlorobenzyl nitrile
p-Chlorbenzylnitrile
NSC 49108
Identifiers:
SMILES:
N#CCc1ccc(Cl)cc1
InChI:
InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.596 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.018876872 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 23.79 Ų | RDKit |
| Physical Properties | LogP | 2.40608 | RDKit |
| molecular_mass | 151.60 g/mol | Legacy Database | |
| density | 1.20 g/cm³ | Legacy Database | |
| cas-boiling-point | 100-101 °C @ Press: 1 Torr | Legacy Database | |
| cas-canonical-smile | N#CCC1=CC=C(Cl)C=C1 | Legacy Database | |
| cas-density | 1.1968 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=IVYMIRMKXZAHRV-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 30 °C | Legacy Database | |
| cas-name | (4-Chlorophenyl)acetonitrile | Legacy Database | |
| Molar | Molar Refractivity | 40.76900000000001 | RDKit |
