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

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[438616-66-1]
2-(4-Tert-Butylphenyl)cyclopropanecarbohydrazide
[4313-03-5]
2,4-Heptadienal

Halides

[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[932890-93-2]
1-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxyphenyl}methanamine
[111-85-3]
1-Chlorooctane
[73084-03-4]
2,4-di-tert-butyl-6-chloro-1,3,5-triazine
[35989-28-7]
2,5-Dichloro-4-fluorobenzoic acid
[4185-62-0]
2-Bromo-1-nitronaphthalene

Triazole/Tetrazole

[25537-64-8]
4,5-Dibromo-1-methyl-1,2,3-triazole
[1415314-22-5]
6-Chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridine
[1005680-56-7]
Ethyl ({4-ethyl-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-YL]-4H-1,2,4-triazol-3-YL}thio)acetate
[86152-46-7]
Ethyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
[1823421-51-7]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823402-73-8]
Ethyl 4-(3-chloro-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