2-(3-Bromo-1H-1,2,4-triazol-1-yl)propan-1-ol - CAS 2226034-18-8
Catalog: |
BB051578 |
Product Name: |
2-(3-Bromo-1H-1,2,4-triazol-1-yl)propan-1-ol |
CAS: |
2226034-18-8 |
Synonyms: |
1H-1,2,4-Triazole-1-ethanol, 3-bromo-β-methyl-; 2-(3-Bromo-1H-1,2,4-triazol-1-yl)-1-propanol |
IUPAC Name: | 2-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol |
Molecular Weight: | 206.04 |
Molecular Formula: | C5H8BrN3O |
Canonical SMILES: | CC(CO)N1C=NC(Br)=N1 |
InChI: | InChI=1S/C5H8BrN3O/c1-4(2-10)9-3-7-5(6)8-9/h3-4,10H,2H2,1H3 |
InChI Key: | NYAIRBFNUDEVBC-UHFFFAOYSA-N |
Boiling Point: | 349.2±44.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.81±0.1 g/cm3 (Predicted) |
Complexity: | 113 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.98507 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.98507 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 50.9 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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