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Molecule
4-Bromo-3-Pyridinecarbonitrile
CAS: 154237-70-4 · C6H3BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154237-70-4
- Molecular Formula
- C6H3BrN2
- Molecular Mass
- 183.01 g/mol
Identifiers
CAS Registry Number
154237-70-4
SMILES
N#Cc1cnccc1Br
InChI Key
DMQBJRMKGVMOHX-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrN2/c7-6-1-2-9-4-5(6)3-8/h1-2,4H
Names and Synonyms
- 4-Bromo-3-Pyridinecarbonitrile Synonym
- 3-Pyridinecarbonitrile, 4-bromo- Synonym
- 4-Bromo-3-pyridinecarbonitrile Synonym
- 4-(Bromo)nicotinonitrile Synonym
- 4-Bromo-3-cyanopyridine Synonym
- 4-Bromopyridine-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.01 g/mol | CAS Common Chemistry |
| 183.00799999999998 g/mol | RDKit | |
| 183.008 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 |
| 1.7158 | RDKit | |
| Molar Refractivity | 36.65200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.947960196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 183.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrN2.
