4-(1-Imidazolyl)benzoic Acid - CAS 17616-04-5

Catalog:	BB013197
Product Name:	4-(1-Imidazolyl)benzoic Acid
CAS:	17616-04-5
Synonyms:	4-(1-imidazolyl)benzoic acid; 4-imidazol-1-ylbenzoic acid

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	4-imidazol-1-ylbenzoic acid
Description:	4-(1-Imidazolyl)benzoic Acid (CAS# 17616-04-5) is a useful research chemical.
Molecular Weight:	188.18
Molecular Formula:	C10H8N2O2
Canonical SMILES:	C1=CC(=CC=C1C(=O)O)N2C=CN=C2
InChI:	InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
InChI Key:	LFIDZIWWYNTQOQ-UHFFFAOYSA-N
Boiling Point:	403.6 °C at 760 mmHg
Density:	1.28 g/cm³
Appearance:	Brown solid
MDL:	MFCD00586645
LogP:	1.57050

Publication Number	Title	Priority Date
WO-2021127166-A1	Inhibitors of enl/af9 yeats	20191217
US-2020102303-A1	Monoacylglycerol Lipase Modulators	20180928
WO-2020065613-A1	Monoacylglycerol lipase modulators	20180928
TW-202028198-A	Monoacylglycerol lipase modulators	20180928
CN-113164459-A	Monoacylglycerol lipase modulators	20180928

PMID	Publication Date	Title	Journal
22589845	20120401	Tetra-aqua-bis-[4-(1H-imidazol-1-yl-κN(3))benzoato]cobalt(II)	Acta crystallographica. Section E, Structure reports online
21754665	20110601	Aqua-[1-(4-carb-oxy-phen-yl)-1H-imidazole-κN](pyridine-2,6-dicarboxyl-ato-κO,N,O)copper(II) monohydrate	Acta crystallographica. Section E, Structure reports online
21523173	20110129	4-(Imidazol-1-yl)benzoic acid	Acta crystallographica. Section E, Structure reports online
21522907	20110122	Bis[μ-4-(1H-imidazol-3-ium-1-yl)benzoato-κO:O']bis-[(methanol)tris-(nitrato-κO,O')terbium(III)]	Acta crystallographica. Section E, Structure reports online
21579010	20100410	Tetra-aqua-bis[4-(imidazol-1-yl-κN)benzoato]manganese(II)	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Carbonyl Compounds

[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, 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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	188.058577502
Rotatable Bond Count:	2
Topological Polar Surface Area:	55.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2