(3-Nitro-1H-pyrazol-1-yl)acetic acid - CAS 887408-81-3

Catalog:	BB047208
Product Name:	(3-Nitro-1H-pyrazol-1-yl)acetic acid
CAS:	887408-81-3
Synonyms:	2-(3-Nitro-pyrazol-1-yl)-acetic acid; 1H-Pyrazole-1-acetic acid, 3-nitro-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-(3-nitropyrazol-1-yl)acetic acid
Description:	(3-Nitro-1H-pyrazol-1-yl)acetic acid (CAS# 887408-81-3 ) is a useful research chemical.
Molecular Weight:	171.11
Molecular Formula:	C5H5N3O4
Canonical SMILES:	C1=CN(N=C1[N+](=O)[O-])CC(=O)O
InChI:	InChI=1S/C5H5N3O4/c9-5(10)3-7-2-1-4(6-7)8(11)12/h1-2H,3H2,(H,9,10)
InChI Key:	CHUMLUJOYBGBEX-UHFFFAOYSA-N
Boiling Point:	416.4 °C at 760 mmHg
Purity:	95 %
Density:	1.71 g/cm³
Appearance:	Solid

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

Nitrogen Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole

Pyrazoles

[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1158353-54-8]
(4-Pyrazol-1-ylphenyl)methanamine sulfuric acid
[1006473-17-1]
[(2,3-Difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine
[1946823-77-3]
[1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[62838-59-9]
1-Cyclopentyl-1H-pyrazole

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.02800565
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	171.02800565
Rotatable Bond Count:	2
Topological Polar Surface Area:	101
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1