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Molecule
5-Bromo-2-Pyridineacetonitrile
CAS: 312325-72-7 · C7H5BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 312325-72-7
- Molecular Formula
- C7H5BrN2
- Molecular Mass
- 197.03 g/mol
Identifiers
CAS Registry Number
312325-72-7
SMILES
N#CCc1ccc(Br)cn1
InChI Key
DPZHKLJPVMYFCU-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrN2/c8-6-1-2-7(3-4-9)10-5-6/h1-2,5H,3H2
Names and Synonyms
- 5-Bromo-2-Pyridineacetonitrile Synonym
- 2-Pyridineacetonitrile, 5-bromo- Synonym
- 5-Bromo-2-pyridineacetonitrile Synonym
- (5-Bromopyridin-2-yl)acetonitrile Synonym
- 5-Bromopyridine-2-acetonitrile Synonym
- 2-(5-Bromopyridin-2-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.03 g/mol | CAS Common Chemistry |
| 197.03499999999997 g/mol | RDKit | |
| 197.035 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 |
| 1.9102 | RDKit | |
| Molar Refractivity | 41.254000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 195.96361026 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 197.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrN2.
