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4-Chlorobenzyl Bromide
CAS: 622-95-7 | C7H6BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-95-7
Molecular Formula:
C7H6BrCl
Molecular Mass:
205.48 g/mol
Names and Synonyms:
4-Chlorobenzyl Bromide
Benzene, 1-(bromomethyl)-4-chloro-
Toluene, α-bromo-p-chloro-
1-(Bromomethyl)-4-chlorobenzene
4-Chlorobenzyl bromide
p-Chlorobenzyl bromide
α-Bromo-p-chlorotoluene
1-Chloro-4-bromomethylbenzene
Identifiers:
SMILES:
Clc1ccc(CBr)cc1
InChI:
InChI=1S/C7H6BrCl/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
Key Properties
Boiling Point
86-90 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
50 °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 | 205.48 g/mol | CAS Common Chemistry |
| 205.482 g/mol | RDKit | |
| 203.934139972 g/mol | RDKit | |
| Boiling Point | 86-90 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrCl/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KQNBRMUBPRGXSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 4-Chlorobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.2349000000000014 | RDKit |
| Molar Refractivity | 44.08300000000001 | RDKit |
