4-(5-Bromo-1H-1,2,4-triazol-1-yl)butanoic acid - CAS 1798723-23-5
Catalog: |
BB050645 |
Product Name: |
4-(5-Bromo-1H-1,2,4-triazol-1-yl)butanoic acid |
CAS: |
1798723-23-5 |
Synonyms: |
4-(5-Bromo-[1,2,4]triazol-1-yl)-butyric acid; 1H-1,2,4-Triazole-1-butanoic acid, 5-bromo- |
IUPAC Name: | 4-(5-bromo-1,2,4-triazol-1-yl)butanoic acid |
Molecular Weight: | 234.05 |
Molecular Formula: | C6H8BrN3O2 |
Canonical SMILES: | C1=NN(C(=N1)Br)CCCC(=O)O |
InChI: | InChI=1S/C6H8BrN3O2/c7-6-8-4-9-10(6)3-1-2-5(11)12/h4H,1-3H2,(H,11,12) |
InChI Key: | QQKABLFZOWFBTH-UHFFFAOYSA-N |
Boiling Point: | 449.8±47.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.8±0.1 g/cm3 |
Complexity: | 167 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 232.97999 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 232.97999 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 68 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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