Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate - CAS 1823402-86-3
Catalog: |
BB050629 |
Product Name: |
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate |
CAS: |
1823402-86-3 |
Synonyms: |
2-(3-Bromo-[1,2,4]triazol-1-yl)-propionic acid ethyl ester; 1H-1,2,4-Triazole-1-acetic acid, 3-bromo-α-methyl-, ethyl ester |
IUPAC Name: | ethyl 2-(3-bromo-1,2,4-triazol-1-yl)propanoate |
Molecular Weight: | 248.08 |
Molecular Formula: | C7H10BrN3O2 |
Canonical SMILES: | CCOC(=O)C(C)N1C=NC(=N1)Br |
InChI: | InChI=1S/C7H10BrN3O2/c1-3-13-6(12)5(2)11-4-9-7(8)10-11/h4-5H,3H2,1-2H3 |
InChI Key: | UIBVRFVRPRAIPN-UHFFFAOYSA-N |
Boiling Point: | 342.2±44.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.63±0.1 g/cm3 (Predicted) |
Complexity: | 191 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 246.99564 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 246.99564 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 57 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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