Ethyl 4-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate - CAS 1823402-90-9
Catalog: |
BB050652 |
Product Name: |
Ethyl 4-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate |
CAS: |
1823402-90-9 |
Synonyms: |
1H-1,2,4-Triazole-1-butanoic acid, 5-bromo-, ethyl ester; 4-(5-Bromo-[1,2,4]triazol-1-yl)-butyric acid ethyl ester |
IUPAC Name: | ethyl 4-(5-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)4-3-5-12-8(9)10-6-11-12/h6H,2-5H2,1H3 |
InChI Key: | OFRFVPWZNHLNBN-UHFFFAOYSA-N |
Boiling Point: | 372.5±44.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.6±0.1 g/cm3 |
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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