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(4-Bromophenyl)Acetonitrile
CAS: 16532-79-9 | C8H6BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16532-79-9
Molecular Formula:
C8H6BrN
Molecular Mass:
196.05 g/mol
Names and Synonyms:
(4-Bromophenyl)Acetonitrile
Benzeneacetonitrile, 4-bromo-
Acetonitrile, (p-bromophenyl)-
4-Bromobenzeneacetonitrile
(p-Bromophenyl)acetonitrile
4-Bromobenzyl cyanide
2-(4-Bromophenyl)acetonitrile
(4-Bromophenyl)acetonitrile
p-Bromobenzyl cyanide
4-(Cyanomethyl)bromobenzene
1-Bromo-4-cyanomethylbenzene
NSC 84174
4-Bromobenzyl nitrile
4-(Cyanomethyl)-1-bromobenzene
Identifiers:
SMILES:
N#CCc1ccc(Br)cc1
InChI:
InChI=1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
Key Properties
Boiling Point
142 °C @ Press: 5 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 | 196.05 g/mol | CAS Common Chemistry |
| 196.04699999999997 g/mol | RDKit | |
| 194.968361292 g/mol | RDKit | |
| Boiling Point | 142 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MFHFWRBXPQDZSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | (4-Bromophenyl)acetonitrile | 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 | 2.515180000000001 | RDKit |
| Molar Refractivity | 43.45900000000001 | RDKit |
