Back to Search
Molecule
2-Bromopyrimidine
CAS: 4595-60-2 · C4H3BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4595-60-2
- Molecular Formula
- C4H3BrN2
- Molecular Mass
- 158.99 g/mol
Identifiers
CAS Registry Number
4595-60-2
SMILES
Brc1ncccn1
InChI Key
PGFIHORVILKHIA-UHFFFAOYSA-N
InChI
InChI=1S/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H
Names and Synonyms
- 2-Bromopyrimidine Systematic Name
- Pyrimidine, 2-bromo- Synonym
- 2-Bromopyrimidine Synonym
- NSC 88935 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.99 g/mol | CAS Common Chemistry |
| 158.98600000000002 g/mol | RDKit | |
| 158.986 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=CC=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=PGFIHORVILKHIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55.5-57.0 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-Bromopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.2390999999999999 | RDKit |
| 1.2391 | RDKit | |
| Molar Refractivity | 29.731999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.947960196 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
Convert
Quick conversion
MW = 158.99 g/mol. Edit any field — others recompute live.
