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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

[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
[17746-05-3]
Undecanoyl chloride
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

Halides

[859473-05-5]
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[1431970-24-9]
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride
[73084-03-4]
2,4-di-tert-butyl-6-chloro-1,3,5-triazine
[856848-33-4]
2-Amino-4,5-dibromopyridine

Triazole/Tetrazole

[6926-51-8]
5-(4-Methoxyphenyl)-2H-tetrazole
[13616-37-0]
Ethyl 1H-tetrazole-5-acetate
[1823421-51-7]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823842-92-7]
Ethyl 4-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[146-68-9]
Iodonitrotetrazolium chloride
[4928-88-5]
Methyl-1H-1,2,4-triazole-3-carboxylate

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