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4-Bromo-3-Pyridinecarbonitrile
CAS: 154237-70-4 | C6H3BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154237-70-4
Molecular Formula:
C6H3BrN2
Molecular Mass:
183.01 g/mol
Names and Synonyms:
4-Bromo-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 4-bromo-
4-Bromo-3-pyridinecarbonitrile
4-(Bromo)nicotinonitrile
4-Bromo-3-cyanopyridine
4-Bromopyridine-3-carbonitrile
Identifiers:
SMILES:
N#Cc1cnccc1Br
InChI:
InChI=1S/C6H3BrN2/c7-6-1-2-9-4-5(6)3-8/h1-2,4H
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 | 183.01 g/mol | CAS Common Chemistry |
| 183.00799999999998 g/mol | RDKit | |
| 181.947960196 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=NC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrN2/c7-6-1-2-9-4-5(6)3-8/h1-2,4H | CAS Common Chemistry |
| InChI Key | InChIKey=DMQBJRMKGVMOHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 1.7157799999999999 | RDKit |
| Molar Refractivity | 36.65200000000001 | RDKit |
