CAS 17616-04-5 | 4-(1H-Imidazol-1-yl)benzoic acid | CAS Number 17616-04-5

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17616-04-5 | 4-(1H-Imidazol-1-yl)benzoic acid

CAS No: 17616-04-5 Catalog No: AG003JY7 MDL No:MFCD00586645

Product Description

Catalog Number:

AG003JY7

Chemical Name:

4-(1H-Imidazol-1-yl)benzoic acid

CAS Number:

17616-04-5

Molecular Formula:

C10H8N2O2

Molecular Weight:

188.1827

MDL Number:

MFCD00586645

IUPAC Name:

4-imidazol-1-ylbenzoic acid

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

SMILES:

OC(=O)c1ccc(cc1)n1cncc1

Properties

Complexity:

212

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

188.059g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

188.186g/mol

Monoisotopic Mass:

188.059g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

55.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.2

Literature

Title	Journal
Tetra-aqua-bis-[4-(1H-imidazol-1-yl-κN(3))benzoato]cobalt(II).	Acta crystallographica. Section E, Structure reports online 20120401
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 20110601
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 20110201
4-(Imidazol-1-yl)benzoic acid.	Acta crystallographica. Section E, Structure reports online 20110201
Tetra-aqua-bis[4-(imidazol-1-yl-κN)benzoato]manganese(II).	Acta crystallographica. Section E, Structure reports online 20100501