Ethyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate - CAS 1823783-80-7
Catalog: |
BB050648 |
Product Name: |
Ethyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate |
CAS: |
1823783-80-7 |
Synonyms: |
1H-1,2,4-Triazole-1-butanoic acid, 3-bromo-, ethyl ester; 4-(3-Bromo-[1,2,4]triazol-1-yl)-butyric acid ethyl ester |
IUPAC Name: | ethyl 4-(3-bromo-1,2,4-triazol-1-yl)butanoate |
Molecular Weight: | 262.10 |
Molecular Formula: | C8H12BrN3O2 |
Canonical SMILES: | CCOC(=O)CCCN1C=NC(=N1)Br |
InChI: | InChI=1S/C8H12BrN3O2/c1-2-14-7(13)4-3-5-12-6-10-8(9)11-12/h6H,2-5H2,1H3 |
InChI Key: | VUHHFUGNKDFEFR-UHFFFAOYSA-N |
Boiling Point: | 372.5±44.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.55±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: | 261.01129 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 261.01129 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 57 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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