4-(1H-Tetrazol-5-yl)benzoic Acid - CAS 34114-12-0

Catalog:	BB021969
Product Name:	4-(1H-Tetrazol-5-yl)benzoic Acid
CAS:	34114-12-0
Synonyms:	4-(2H-tetrazol-5-yl)benzoic acid; 4-(2H-tetrazol-5-yl)benzoic acid

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IUPAC Name:	4-(2H-tetrazol-5-yl)benzoic acid
Description:	4-(1H-Tetrazol-5-yl)benzoic Acid (CAS# 34114-12-0 ) is a useful research chemical.
Molecular Weight:	190.16
Molecular Formula:	C8H6N4O2
Canonical SMILES:	C1=CC(=CC=C1C2=NNN=N2)C(=O)O
InChI:	InChI=1S/C8H6N4O2/c13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
InChI Key:	GEKBULKUEADYRB-UHFFFAOYSA-N
Boiling Point:	467.5 °C at 760 mmHg
Density:	1.518 g/cm³
MDL:	MFCD01569290
LogP:	0.56490

Publication Number	Title	Priority Date
WO-2021194908-A1	Modified dipeptide cleavases, uses thereof and related kits	20200324
CN-111217450-A	Process for treating nitrogen-containing wastewater by coupling porous organic-inorganic hybrid material and organisms and control method	20200210
CN-111234243-A	Metal organic framework material, preparation method thereof and immunosensor	20191231
CN-111234243-B	Metal organic framework material, preparation method thereof and immunosensor	20191231
KR-102090155-B1	Process for preparing 5-substituted-1h-tetrazoles in aqueous betaine solution	20191122

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
21202986	20080628	4-(1H-Tetra-zol-5-yl)benzoic acid monohydrate	Acta crystallographica. Section E, Structure reports online

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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:	215
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 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7