(3-Bromo-1H-1,2,4-triazol-1-yl)acetic acid - CAS 1449369-00-9

Catalog:	BB052499
Product Name:	(3-Bromo-1H-1,2,4-triazol-1-yl)acetic acid
CAS:	1449369-00-9
Synonyms:	2-(3-Bromo-1H-1,2,4-triazol-1-yl)acetic acid; (3-Bromo-1,2,4-triazol-1-yl)acetic acid

Technical Data

Computed Properties

IUPAC Name:	2-(3-bromo-1,2,4-triazol-1-yl)acetic acid
Molecular Weight:	206.00
Molecular Formula:	C4H4BrN3O2
Canonical SMILES:	C1=NC(=NN1CC(=O)O)Br
InChI:	InChI=1S/C4H4BrN3O2/c5-4-6-2-8(7-4)1-3(9)10/h2H,1H2,(H,9,10)
InChI Key:	TYKYXRSIWMDNCQ-UHFFFAOYSA-N
Boiling Point:	437.8±47.0 °C at 760 mmHg
Purity:	95%
Density:	2.2±0.1 g/cm3

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride

Halides

[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[4860-03-1]
1-Chlorohexadecane
[1431970-24-9]
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride
[2114-39-8]
2-Bromo-1-phenylpropane
[13294-71-8]
2-Bromo-2-butene, mixture of cis and trans

Oxygen Compounds

[544-62-7]
Batyl alcohol
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[2960-93-2]
2,2'-Dimethoxy-1,1'-binaphthalene
[37503-42-7]
2-Hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
[5724-76-5]
3-(2,5-Dioxopyrrolidin-1-yl)propionic acid
[832739-83-0]
3-[(4-Chlorophenyl)sulfonyl]-5-methoxyaniline

Triazole/Tetrazole

[25537-64-8]
4,5-Dibromo-1-methyl-1,2,3-triazole
[1005680-56-7]
Ethyl ({4-ethyl-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-YL]-4H-1,2,4-triazol-3-YL}thio)acetate
[13616-37-0]
Ethyl 1H-tetrazole-5-acetate
[86152-46-7]
Ethyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
[1823421-51-7]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823829-53-3]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)propanoate

Complexity:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.94869
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.94869
Rotatable Bond Count:	2
Topological Polar Surface Area:	68
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7