Ethyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate - CAS 1823783-80-7

Catalog:	BB050648
Product Name:	Ethyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
CAS:	1823783-80-7
Synonyms:	1H-1,2,4-Triazole-1-butanoic acid, 3-bromo-, ethyl ester; 4-(3-Bromo-[1,2,4]triazol-1-yl)-butyric acid ethyl ester

Technical Data

Computed Properties

IUPAC Name:	ethyl 4-(3-bromo-1,2,4-triazol-1-yl)butanoate
Molecular Weight:	262.10
Molecular Formula:	C8H12BrN3O2
Canonical SMILES:	CCOC(=O)CCCN1C=NC(=N1)Br
InChI:	InChI=1S/C8H12BrN3O2/c1-2-14-7(13)4-3-5-12-6-10-8(9)11-12/h6H,2-5H2,1H3
InChI Key:	VUHHFUGNKDFEFR-UHFFFAOYSA-N
Boiling Point:	372.5±44.0°C (Predicted)
Purity:	≥95%
Density:	1.55±0.1 g/cm3 (Predicted)

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Related Functional Groups

Carbonyl Compounds

[87-88-7]
Chloranilic acid
[1427004-19-0]
DBCO-PEG4-NHS ester
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[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
[134005-20-2]
(Z)-1,3-Diiodo-2-butene
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[444581-46-8]
1-Bromo-2-(1,1-difluoroethyl)benzene
[856848-33-4]
2-Amino-4,5-dibromopyridine

Triazole/Tetrazole

[1243250-13-6]
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[13616-37-0]
Ethyl 1H-tetrazole-5-acetate
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823783-63-6]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
[1823402-59-0]
Ethyl 2-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate
[4928-88-5]
Methyl-1H-1,2,4-triazole-3-carboxylate

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	261.01129
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	261.01129
Rotatable Bond Count:	6
Topological Polar Surface Area:	57
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5