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

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid
[4313-03-5]
2,4-Heptadienal
[151585-93-2]
2-Amino-6-fluorobenzaldehyde

Halides

[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[1448610-48-7]
1-(4-Bromo-3-methylphenyl)cyclobutanol
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[2367-82-0]
1,2,3,5-Tetrafluorobenzene
[932890-93-2]
1-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxyphenyl}methanamine

Triazole/Tetrazole

[1005651-99-9]
5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
[1855888-97-9]
N-Benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine dihydrochloride
[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
[13616-37-0]
Ethyl 1H-tetrazole-5-acetate
[86152-46-7]
Ethyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate

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