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Molecule
2-Bromo-4,5-Dichloro-1H-Imidazole
CAS: 16076-27-0 · C3HBrCl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16076-27-0
- Molecular Formula
- C3HBrCl2N2
- Molecular Mass
- 215.87 g/mol
Identifiers
CAS Registry Number
16076-27-0
SMILES
Clc1nc(Br)[nH]c1Cl
InChI Key
SULQOTGFPPFUMG-UHFFFAOYSA-N
InChI
InChI=1S/C3HBrCl2N2/c4-3-7-1(5)2(6)8-3/h(H,7,8)
Names and Synonyms
- 2-Bromo-4,5-Dichloro-1H-Imidazole Synonym
- 1H-Imidazole, 2-bromo-4,5-dichloro- Synonym
- Imidazole, 2-bromo-4,5-dichloro- Synonym
- 2-Bromo-4,5-dichloro-1H-imidazole Synonym
- 2-Bromo-4,5-dichloroimidazole Synonym
- NSC 226574 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.87 g/mol | CAS Common Chemistry |
| 215.865 g/mol | RDKit | |
| 216.867 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Br)NC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3HBrCl2N2/c4-3-7-1(5)2(6)8-3/h(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=SULQOTGFPPFUMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4,5-dichloro-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.479 | RDKit |
| Molar Refractivity | 36.3077 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.870015492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 215.87 g/mol. Edit any field — others recompute live.
