2-(3-Bromo-1H-1,2,4-triazol-1-yl)propanoic acid - CAS 1795275-25-0
Catalog: |
BB050622 |
Product Name: |
2-(3-Bromo-1H-1,2,4-triazol-1-yl)propanoic acid |
CAS: |
1795275-25-0 |
Synonyms: |
2-(3-Bromo-[1,2,4]triazol-1-yl)-propionic acid; 1H-1,2,4-Triazole-1-acetic acid, 3-bromo-α-methyl- |
IUPAC Name: | 2-(3-bromo-1,2,4-triazol-1-yl)propanoic acid |
Molecular Weight: | 220.02 |
Molecular Formula: | C5H6BrN3O2 |
Canonical SMILES: | CC(C(=O)O)N1C=NC(=N1)Br |
InChI: | InChI=1S/C5H6BrN3O2/c1-3(4(10)11)9-2-7-5(6)8-9/h2-3H,1H3,(H,10,11) |
InChI Key: | RWNNQUUYBYDIHO-UHFFFAOYSA-N |
Boiling Point: | 415.7±47.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.98±0.1 g/cm3 (Predicted) |
Complexity: | 166 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 218.96434 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 218.96434 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 68 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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