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5-Bromo-2-Pyridineacetonitrile
CAS: 312325-72-7 | C7H5BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
312325-72-7
Molecular Formula:
C7H5BrN2
Molecular Mass:
197.03 g/mol
Names and Synonyms:
5-Bromo-2-Pyridineacetonitrile
2-Pyridineacetonitrile, 5-bromo-
5-Bromo-2-pyridineacetonitrile
(5-Bromopyridin-2-yl)acetonitrile
5-Bromopyridine-2-acetonitrile
2-(5-Bromopyridin-2-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(Br)cn1
InChI:
InChI=1S/C7H5BrN2/c8-6-1-2-7(3-4-9)10-5-6/h1-2,5H,3H2
Key Properties
Melting Point
29 °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 | 197.03 g/mol | CAS Common Chemistry |
| 197.03499999999997 g/mol | RDKit | |
| 195.96361026 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=NC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrN2/c8-6-1-2-7(3-4-9)10-5-6/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DPZHKLJPVMYFCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-pyridineacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 1.91018 | RDKit |
| Molar Refractivity | 41.254000000000005 | RDKit |
