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4-Cyanobenzyl Bromide
CAS: 17201-43-3 | C8H6BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17201-43-3
Molecular Formula:
C8H6BrN
Molecular Mass:
196.05 g/mol
Names and Synonyms:
4-Cyanobenzyl Bromide
Benzonitrile, 4-(bromomethyl)-
p-Tolunitrile, α-bromo-
4-(Bromomethyl)benzonitrile
p-Cyanobenzyl bromide
p-(Bromomethyl)benzonitrile
4-Cyanobenzyl bromide
α-Bromo-p-tolunitrile
(p-Cyanophenyl)bromomethane
α-Bromo-p-tolylnitrile
α-Bromo-p-toluenecarbonitrile
(4-Cyanophenyl)methyl bromide
NSC 95792
1-Bromomethyl-4-cyanobenzene
Identifiers:
SMILES:
N#Cc1ccc(CBr)cc1
InChI:
InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
Key Properties
Boiling Point
135-137 °C @ Press: 0.6 Torr
CAS Common Chemistry
Melting Point
113-115 °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 | 196.05 g/mol | CAS Common Chemistry |
| 196.047 g/mol | RDKit | |
| 194.968361292 g/mol | RDKit | |
| Boiling Point | 135-137 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UMLFTCYAQPPZER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | 4-Cyanobenzyl bromide | 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 | 2.4531800000000006 | RDKit |
| Molar Refractivity | 43.78800000000001 | RDKit |
