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4-Cyanophenacyl Bromide
CAS: 20099-89-2 | C9H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20099-89-2
Molecular Formula:
C9H6BrNO
Molecular Mass:
224.06 g/mol
Names and Synonyms:
4-Cyanophenacyl Bromide
Benzonitrile, 4-(2-bromoacetyl)-
Benzonitrile, p-(bromoacetyl)-
Benzonitrile, 4-(bromoacetyl)-
4-(2-Bromoacetyl)benzonitrile
α-Bromo-4-cyanoacetophenone
p-Cyanophenacyl bromide
p-Cyano-α-bromoacetophenone
p-Cyano-ω-bromoacetophenone
4-(Bromoacetyl)benzonitrile
4-Cyanophenacyl bromide
2-Bromo-4′-cyanoacetophenone
2-Bromo-p-cyanoacetophenone
4-(2′-Bromoacetyl)benzonitrile
NSC 157569
2-Bromo-1-(4-cyanophenyl)ethanone
Identifiers:
SMILES:
N#Cc1ccc(C(=O)CBr)cc1
InChI:
InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
Key Properties
Melting Point
92-94 °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 | 224.06 g/mol | CAS Common Chemistry |
| 224.057 g/mol | RDKit | |
| 222.963275912 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LJANCPRIUMHGJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-94 °C | CAS Common Chemistry |
| Name | 4-Cyanophenacyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 2.1358800000000002 | RDKit |
| Molar Refractivity | 49.281500000000015 | RDKit |
