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Methyl 3-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate

Methyl 3-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate - CAS 1855891-01-8

Catalog:	BB050779
Product Name:	Methyl 3-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
CAS:	1855891-01-8
Synonyms:	1H-1,2,4-Triazole-1-propanoic acid, 3-bromo-, methyl ester; 3-(3-Bromo-[1,2,4]triazol-1-yl)-propionic acid methyl ester

Technical Data

Computed Properties

IUPAC Name:	methyl 3-(3-bromo-1,2,4-triazol-1-yl)propanoate
Molecular Weight:	234.05
Molecular Formula:	C6H8BrN3O2
Canonical SMILES:	COC(=O)CCN1C=NC(=N1)Br
InChI:	InChI=1S/C6H8BrN3O2/c1-12-5(11)2-3-10-4-8-6(7)9-10/h4H,2-3H2,1H3
InChI Key:	VNOALJVQMMAUOV-UHFFFAOYSA-N
Boiling Point:	352.6±44.0°C at 760 mmHg
Purity:	97%
Density:	1.7±0.1 g/cm3

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Related Functional Groups

Carbonyl Compounds

[87-88-7]
Chloranilic acid
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[59855-96-8]
2-(Methoxymethyl)thiazole-5-carboxylic Acid
[438616-66-1]
2-(4-Tert-Butylphenyl)cyclopropanecarbohydrazide

Halides

[859473-05-5]
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[1431966-58-3]
2,2-Difluoro-N-(2-morpholin-4-ylethyl)ethanamine dihydrochloride
[1431970-24-9]
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride
[452-76-6]
2,4-Difluorotoluene
[856848-33-4]
2-Amino-4,5-dibromopyridine

Triazole/Tetrazole

[828291-81-2]
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[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
[146-68-9]
Iodonitrotetrazolium chloride
[106535-16-4]
Methyl-2-(1H-1,2,4-triazole-1-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:	0.8