(4-Formyl-1H-[1,2,3]-triazol-1-yl)methyl pivalate - CAS 1423037-50-6
Catalog: |
BB054210 |
Product Name: |
(4-Formyl-1H-[1,2,3]-triazol-1-yl)methyl pivalate |
CAS: |
1423037-50-6 |
Synonyms: |
2,2-Dimethyl-propanoic Acid (4-Formyl-1H-1,2,3-triazol-1-yl)methyl Ester; Propanoic acid, 2,2-dimethyl-, (4-formyl-1H-1,2,3-triazol-1-yl)methyl ester |
IUPAC Name: | (4-formyltriazol-1-yl)methyl 2,2-dimethylpropanoate |
Molecular Weight: | 211.22 |
Molecular Formula: | C9H13N3O3 |
Canonical SMILES: | CC(C)(C)C(=O)OCN1C=C(N=N1)C=O |
InChI: | InChI=1S/C9H13N3O3/c1-9(2,3)8(14)15-6-12-4-7(5-13)10-11-12/h4-5H,6H2,1-3H3 |
InChI Key: | KTFUKWKKZPTHSS-UHFFFAOYSA-N |
Boiling Point: | 341.6±48.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.22±0.1 g/cm3 (Predicted) |
Complexity: | 250 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 211.09569129 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 211.09569129 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 74.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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