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

Technical Data

Computed Properties

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)

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]
Undecanoyl chloride
[55441-25-3]
1-(2-Cyanophenyl)urea
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

Halides

[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1448610-48-7]
1-(4-Bromo-3-methylphenyl)cyclobutanol
[2367-82-0]
1,2,3,5-Tetrafluorobenzene
[1431970-24-9]
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride
[2114-39-8]
2-Bromo-1-phenylpropane
[393841-81-1]
2'-Bromo-2,7-DI-tert-butyl-9,9'-spirobi[fluorene]

Triazole/Tetrazole

[1855888-97-9]
N-Benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine dihydrochloride
[6926-51-8]
5-(4-Methoxyphenyl)-2H-tetrazole
[1005680-56-7]
Ethyl ({4-ethyl-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-YL]-4H-1,2,4-triazol-3-YL}thio)acetate
[13616-37-0]
Ethyl 1H-tetrazole-5-acetate
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823783-63-6]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate

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