2-(1H-Tetrazol-5-yl)benzoic Acid - CAS 13947-58-5

Name: 2-(1H-Tetrazol-5-yl)benzoic Acid
Brand: BOC Sciences
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Catalog:	BB008950
Product Name:	2-(1H-Tetrazol-5-yl)benzoic Acid
CAS:	13947-58-5
Synonyms:	2-(2H-tetrazol-5-yl)benzoic acid; 2-(2H-tetrazol-5-yl)benzoic acid

Technical Data

IUPAC Name:	2-(2H-tetrazol-5-yl)benzoic acid
Description:	2-(1H-Tetrazol-5-yl)benzoic Acid (CAS# 13947-58-5) is a reactant used in the syntheses such as hydrothermal reaction with zinc nitrate in aqueous solution to make coordination polymer Poly[aqua[μ3-5-(2-carboxylatophenyl)-1H-tetrazolato]zinc(II)] ( [Zn(C8H4N4O2)(H2O)]n).
Molecular Weight:	190.16
Molecular Formula:	C8H6N4O2
Canonical SMILES:	C1=CC=C(C(=C1)C2=NNN=N2)C(=O)O
InChI:	InChI=1S/C8H6N4O2/c13-8(14)6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
InChI Key:	QRKJBXMXOAQYEC-UHFFFAOYSA-N
Boiling Point:	473.6 °C at 760 mmHg
Density:	1.518 g/cm³
MDL:	MFCD03308576
LogP:	0.56490

Publication Number	Title	Priority Date
KR-20180039709-A	Use of a chemical mechanical polishing (CMP) composition for polishing a cobalt-containing substrate	20150812
EP-3006474-A1	Porous solid with outer surface grafted with a polymer	20141008
EP-3006474-B1	Porous solid with outer surface grafted with a polymer	20141008
US-10272157-B2	Porous solid with outer surface grafted with a polymer	20141008
US-2016101192-A1	Porous solid with outer surface grafted with a polymer	20141008

PMID	Publication Date	Title	Journal
19301919	20090420	Tuning the framework topologies of Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers by ligand modifications: structures and spectral studies	Inorganic chemistry
21203002	20080709	Poly[diaqua-1κO-bis[μ(3)-2-(1H-tetra-zol-5-yl)benzoato(2-)]dicadmium(II)]	Acta crystallographica. Section E, Structure reports online
21202493	20080514	Poly[aqua-[μ(3)-5-(2-carboxyl-atophen-yl)-1H-tetra-zolato]zinc(II)]	Acta crystallographica. Section E, Structure reports online

Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.04907545
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	190.04907545
Rotatable Bond Count:	2
Topological Polar Surface Area:	91.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7