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2,6-Dichlorobenzyl Bromide
CAS: 20443-98-5 | C7H5BrCl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20443-98-5
Molecular Formula:
C7H5BrCl2
Molecular Mass:
239.93 g/mol
Names and Synonyms:
2,6-Dichlorobenzyl Bromide
Benzene, 2-(bromomethyl)-1,3-dichloro-
Toluene, α-bromo-2,6-dichloro-
2-(Bromomethyl)-1,3-dichlorobenzene
2,6-Dichlorobenzyl bromide
α-Bromo-2,6-dichlorotoluene
2,6-Dichloro-α-bromotoluene
NSC 93898
1-Bromomethyl-2,6-dichlorobenzene
Identifiers:
SMILES:
Clc1cccc(Cl)c1CBr
InChI:
InChI=1S/C7H5BrCl2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
Key Properties
Boiling Point
118 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
45-46 °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 | 239.93 g/mol | CAS Common Chemistry |
| 239.92699999999996 g/mol | RDKit | |
| 237.89516762 g/mol | RDKit | |
| Boiling Point | 118 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrCl2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PDFGFQUSSYSWNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 2,6-Dichlorobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.888300000000001 | RDKit |
| Molar Refractivity | 49.09300000000001 | RDKit |
