4-(2-Imidazolyl)benzoic Acid - CAS 108035-45-6

Catalog:	BB002159
Product Name:	4-(2-Imidazolyl)benzoic Acid
CAS:	108035-45-6
Synonyms:	4-(1H-imidazol-2-yl)benzoic acid; 4-(1H-imidazol-2-yl)benzoic acid

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Computed Properties

IUPAC Name:	4-(1H-imidazol-2-yl)benzoic acid
Description:	4-(2-Imidazolyl)benzoic Acid (CAS# 108035-45-6) is a useful research chemical.
Molecular Weight:	188.18
Molecular Formula:	C10H8N2O2
Canonical SMILES:	C1=CC(=CC=C1C2=NC=CN2)C(=O)O
InChI:	InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)(H,13,14)
InChI Key:	YJCYHGYOXHANSY-UHFFFAOYSA-N
Boiling Point:	471.5 °C at 760 mmHg
Density:	1.355 g/cm³
Appearance:	Pale yellow to yellow brown solid
LogP:	1.77490

Publication Number	Title	Priority Date
WO-2021102300-A1	Piperazine compounds for inhibiting cps1	20191122
CN-107474060-A	It is a kind of have be selectively adsorbing and separating metal-organic framework material of anionic dye performance and its preparation method and application	20170811
CN-107474060-B	It is a kind of with the metal-organic framework materials and its preparation method and application for being selectively adsorbing and separating anionic dye performance	20170811
CN-104804730-A	Fluorescent material and preparation method thereof	20150520
CN-103864826-A	Trinuclear cadmium coordination polymer with fluorescence thermochromic property and containing four pore paths with different sizes and synthetic method thereof	20140403

PMID	Publication Date	Title	Journal
21523173	20110129	4-(Imidazol-1-yl)benzoic acid	Acta crystallographica. Section E, Structure reports online

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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:	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