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2-(Bromomethyl)-3-Chlorobenzonitrile
CAS: 77533-18-7 | C8H5BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77533-18-7
Molecular Formula:
C8H5BrClN
Molecular Mass:
230.49 g/mol
Names and Synonyms:
2-(Bromomethyl)-3-Chlorobenzonitrile
Benzonitrile, 2-(bromomethyl)-3-chloro-
2-(Bromomethyl)-3-chlorobenzonitrile
2-Chloro-6-cyanobenzyl bromide
2-Bromomethyl-3-chlorobenzonitrile
Identifiers:
SMILES:
N#Cc1cccc(Cl)c1CBr
InChI:
InChI=1S/C8H5BrClN/c9-4-7-6(5-11)2-1-3-8(7)10/h1-3H,4H2
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 | 230.49 g/mol | CAS Common Chemistry |
| 230.49199999999996 g/mol | RDKit | |
| 228.92938894 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=C(Cl)C1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrClN/c9-4-7-6(5-11)2-1-3-8(7)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZBRTAXRIKBTMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-3-chlorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.106580000000001 | RDKit |
| Molar Refractivity | 48.79800000000001 | RDKit |
