4-(4-Pyrazolyl)benzoic Acid - CAS 1017794-47-6

Catalog:	BB000659
Product Name:	4-(4-Pyrazolyl)benzoic Acid
CAS:	1017794-47-6
Synonyms:	4-(1H-pyrazol-4-yl)benzoic acid; 4-(1H-pyrazol-4-yl)benzoic acid

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Computed Properties

IUPAC Name:	4-(1H-pyrazol-4-yl)benzoic acid
Description:	4-(4-Pyrazolyl)benzoic Acid (CAS# 1017794-47-6) is a useful research chemical.
Molecular Weight:	188.18
Molecular Formula:	C10H8N2O2
Canonical SMILES:	C1=CC(=CC=C1C2=CNN=C2)C(=O)O
InChI:	InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
InChI Key:	ZGICHEMKLPXWPZ-UHFFFAOYSA-N
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD06803014
LogP:	1.77490

Publication Number	Title	Priority Date
CN-113066992-A	Alkaline aqueous single flow battery based on double-metal MOF positive electrode and organic matter negative electrode	20210308
WO-2021127166-A1	Inhibitors of enl/af9 yeats	20191217
WO-2021002982-A1	Metal-organic framework materials comprising a pyrazolylbenzoate ligand and methods for production thereof	20190703
US-2020102303-A1	Monoacylglycerol Lipase Modulators	20180928
WO-2020065613-A1	Monoacylglycerol lipase modulators	20180928

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Related Functional Groups

Carbonyl Compounds

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[35153-16-3]
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[1018141-88-2]
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[55441-25-3]
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[70912-52-6]
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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:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.058577502
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	188.058577502
Rotatable Bond Count:	2
Topological Polar Surface Area:	66
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4