Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate - CAS 1243250-13-6

Catalog:	BB050630
Product Name:	Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
CAS:	1243250-13-6
Synonyms:	Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)acetate; (3-Bromo-[1,2,4]triazol-1-yl)-acetic acid ethyl ester; 1H-1,2,4-Triazole-1-acetic acid, 3-bromo-, ethyl ester

Technical Data

Computed Properties

IUPAC Name:	ethyl 2-(3-bromo-1,2,4-triazol-1-yl)acetate
Molecular Weight:	234.05
Molecular Formula:	C6H8BrN3O2
Canonical SMILES:	CCOC(=O)CN1C=NC(=N1)Br
InChI:	InChI=1S/C6H8BrN3O2/c1-2-12-5(11)3-10-4-8-6(7)9-10/h4H,2-3H2,1H3
InChI Key:	PBUXBPCBEQVRST-UHFFFAOYSA-N
Boiling Point:	340.4±44.0°C (Predicted)
Purity:	95% by HPLC
Density:	1.71±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
[87-88-7]
Chloranilic acid
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate

Halides

[859473-05-5]
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1431970-24-9]
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride
[452-76-6]
2,4-Difluorotoluene
[4185-62-0]
2-Bromo-1-nitronaphthalene

Triazole/Tetrazole

[1005651-99-9]
5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
[828291-81-2]
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
[1415314-22-5]
6-Chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridine
[1243250-13-6]
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[1823402-86-3]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
[1823402-59-0]
Ethyl 2-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate

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:	0
Isotope Atom Count:	0
Monoisotopic Mass:	232.97999
Rotatable Bond Count:	4
Topological Polar Surface Area:	57
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4