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4-Cyanobenzyl Chloride
CAS: 874-86-2 | C8H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-86-2
Molecular Formula:
C8H6ClN
Molecular Weight:
151.596 g/mol
Names and Synonyms:
4-Cyanobenzyl Chloride
α-Chloro-p-cyanotoluene
NSC 6307
NSC 44855
(4-Cyanophenyl)methyl chloride
p-(Chloromethyl)benzonitrile
α-Chloro-p-toluonitrile
α-Chloro-p-tolunitrile
4-(Chloromethyl)benzeneacetonitrile
4-Cyanobenzyl chloride
p-Cyanobenzyl chloride
4-(Chloromethyl)benzonitrile
p-Tolunitrile, α-chloro-
Benzonitrile, 4-(chloromethyl)-
Identifiers:
SMILES:
N#Cc1ccc(CCl)cc1
InChI:
InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.60 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(C=C1)CCl | Legacy Database | |
| cas-inchi | InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=LOQLDQJTSMKBJU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 80-81 °C | Legacy Database | |
| cas-name | 4-Cyanobenzyl chloride | Legacy Database | |
| LogP | 2.2970800000000002 | RDKit | |
| 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 |
| Molar | Molar Refractivity | 40.71400000000001 | RDKit |
