(3-Nitro-1H-1,2,4-triazol-1-yl)acetic acid - CAS 116419-36-4

Catalog:	BB050491
Product Name:	(3-Nitro-1H-1,2,4-triazol-1-yl)acetic acid
CAS:	116419-36-4
Synonyms:	2-(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid; 1H-1,2,4-Triazole-1-acetic acid, 3-nitro-; 2-(3-nitro-1,2,4-triazolyl)acetic acid

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-(3-nitro-1,2,4-triazol-1-yl)acetic acid
Description:	(3-Nitro-1H-1,2,4-triazol-1-yl)acetic acid (CAS# 116419-36-4 ) is a useful research chemical.
Molecular Weight:	172.1
Molecular Formula:	C4H4N4O4
Canonical SMILES:	C1=NC(=NN1CC(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C4H4N4O4/c9-3(10)1-7-2-5-4(6-7)8(11)12/h2H,1H2,(H,9,10)
InChI Key:	JNJSKDYVVRMEPN-UHFFFAOYSA-N
Boiling Point:	527.5 °C at 760 mmHg
Purity:	95 %
Density:	1.94 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
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone

Nitrogen Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[32894-07-8]
Benzyl thioacetimidate hydrochloride
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[5071-96-5]
3-Methoxybenzylamine
[1256633-32-5]
4,5-Isoxazoledicarbonitrile

Triazole/Tetrazole

[1005651-99-9]
5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
[86152-46-7]
Ethyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
[1823783-80-7]
Ethyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823402-73-8]
Ethyl 4-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
[106535-16-4]
Methyl-2-(1H-1,2,4-triazole-1-yl) acetate
[832740-88-2]
5-(4-Difluoromethoxy-phenyl)-2H-tetrazole

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	202
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.02325462
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	172.02325462
Rotatable Bond Count:	2
Topological Polar Surface Area:	114
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7