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3-(Chloromethyl)Benzonitrile
CAS: 64407-07-4 | C8H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64407-07-4
Molecular Formula:
C8H6ClN
Molecular Mass:
151.60 g/mol
Names and Synonyms:
3-(Chloromethyl)Benzonitrile
Benzonitrile, 3-(chloromethyl)-
3-(Chloromethyl)benzonitrile
m-Cyanobenzyl chloride
m-(Chloromethyl)benzonitrile
3-Cyanobenzyl chloride
m-Nitrilebenzyl chloride
Identifiers:
SMILES:
N#Cc1cccc(CCl)c1
InChI:
InChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
Key Properties
Melting Point
68-68.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.60 g/mol | CAS Common Chemistry |
| 151.596 g/mol | RDKit | |
| 151.018876872 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WRXVOTDGLNPNND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-68.5 °C | CAS Common Chemistry |
| Name | 3-(Chloromethyl)benzonitrile | 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 | 2.2970800000000002 | RDKit |
| Molar Refractivity | 40.71400000000001 | RDKit |
