Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate - CAS 1823402-86-3

Catalog:	BB050629
Product Name:	Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
CAS:	1823402-86-3
Synonyms:	2-(3-Bromo-[1,2,4]triazol-1-yl)-propionic acid ethyl ester; 1H-1,2,4-Triazole-1-acetic acid, 3-bromo-α-methyl-, ethyl ester

Technical Data

Computed Properties

IUPAC Name:	ethyl 2-(3-bromo-1,2,4-triazol-1-yl)propanoate
Molecular Weight:	248.08
Molecular Formula:	C7H10BrN3O2
Canonical SMILES:	CCOC(=O)C(C)N1C=NC(=N1)Br
InChI:	InChI=1S/C7H10BrN3O2/c1-3-13-6(12)5(2)11-4-9-7(8)10-11/h4-5H,3H2,1-2H3
InChI Key:	UIBVRFVRPRAIPN-UHFFFAOYSA-N
Boiling Point:	342.2±44.0°C (Predicted)
Purity:	≥95%
Density:	1.63±0.1 g/cm3 (Predicted)

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

Halides

[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[2367-82-0]
1,2,3,5-Tetrafluorobenzene
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[1431970-24-9]
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride

Triazole/Tetrazole

[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
[1823462-45-8]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823967-22-1]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)propanoate
[1823421-51-7]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823783-80-7]
Ethyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	246.99564
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	246.99564
Rotatable Bond Count:	4
Topological Polar Surface Area:	57
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8