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4-Bromobenzonitrile
CAS: 623-00-7 | C7H4BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-00-7
Molecular Formula:
C7H4BrN
Molecular Mass:
182.02 g/mol
Names and Synonyms:
4-Bromobenzonitrile
Benzonitrile, 4-bromo-
Benzonitrile, p-bromo-
4-Bromobenzonitrile
p-Bromobenzonitrile
1-Bromo-4-cyanobenzene
p-Cyanophenyl bromide
p-Bromocyanobenzene
4-Bromocyanobenzene
4-Cyanophenyl bromide
p-Cyanobromobenzene
NSC 3978
4-Cyanobromobenzene
4-Bromophenylcarbonitrile
4-Bromophenyl cyanide
4-Cyano-1-bromobenzene
1-Bromo-4-benzonitrile
1-Cyano-4-bromobenzene
4-Bromobenzenitrile
Identifiers:
SMILES:
N#Cc1ccc(Br)cc1
InChI:
InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
Key Properties
Boiling Point
236 °C
CAS Common Chemistry
Melting Point
114 °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 | 182.02 g/mol | CAS Common Chemistry |
| 182.01999999999998 g/mol | RDKit | |
| 180.952711228 g/mol | RDKit | |
| Boiling Point | 236 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=HQSCPPCMBMFJJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 4-Bromobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.32078 | RDKit |
| Molar Refractivity | 38.857000000000006 | RDKit |
