(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

Technical Data

Computed Properties

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)

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Related Functional Groups

Carbonyl Compounds

[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid

Triazole/Tetrazole

[6926-51-8]
5-(4-Methoxyphenyl)-2H-tetrazole
[828291-81-2]
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
[1243250-13-6]
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823402-86-3]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
[1823462-45-8]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate

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