3-Bromo-1-ethyl-1H-1,2,4-triazole - CAS 64907-54-6
Catalog: |
BB050633 |
Product Name: |
3-Bromo-1-ethyl-1H-1,2,4-triazole |
CAS: |
64907-54-6 |
Synonyms: |
1-Ethyl-3-bromo-1,2,4-triazole; 1H-1,2,4-Triazole, 3-bromo-1-ethyl- |
IUPAC Name: | 3-bromo-1-ethyl-1,2,4-triazole |
Molecular Weight: | 176.01 |
Molecular Formula: | C4H6BrN3 |
Canonical SMILES: | CCN1C=NC(=N1)Br |
InChI: | InChI=1S/C4H6BrN3/c1-2-8-3-6-4(5)7-8/h3H,2H2,1H3 |
InChI Key: | IPDWEAXPUUZRBK-UHFFFAOYSA-N |
Boiling Point: | 263.2±23.0°C at 760 mmHg |
Purity: | 98% |
Density: | 1.76±0.1 g/cm3 |
Complexity: | 77.7 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 174.97451 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 174.97451 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 30.7 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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