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2-Cyanobenzyl Chloride
CAS: 612-13-5 | C8H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612-13-5
Molecular Formula:
C8H6ClN
Molecular Weight:
151.59599999999998 g/mol
Names and Synonyms:
2-Cyanobenzyl Chloride
NSC 102157
2-Cyanobenzyl chloride
α-Chloro-o-toluonitrile
o-(Chloromethyl)benzonitrile
o-Cyanobenzylchloride
2-(Chloromethyl)benzonitrile
α-Tolunitrile, α-chloro-
o-Tolunitrile, α-chloro-
Benzonitrile, 2-(chloromethyl)-
Identifiers:
SMILES:
N#Cc1ccccc1CCl
InChI:
InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)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 | 151.59599999999998 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 | 2.2970800000000002 | RDKit |
| molecular_mass | 151.60 g/mol | Legacy Database | |
| cas-boiling-point | 252 °C | Legacy Database | |
| cas-canonical-smile | N#CC=1C=CC=CC1CCl | Legacy Database | |
| cas-inchi | InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=ZSHNOXOGXHXLAV-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 61 °C | Legacy Database | |
| cas-name | 2-Cyanobenzyl chloride | Legacy Database | |
| Molar | Molar Refractivity | 40.71400000000001 | RDKit |
