5-(4-Fluorophenyl)-1H-tetrazole - CAS 50907-21-6

Catalog:	BB027257
Product Name:	5-(4-Fluorophenyl)-1H-tetrazole
CAS:	50907-21-6
Synonyms:	5-(4-fluorophenyl)-2H-tetrazole

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-(4-fluorophenyl)-2H-tetrazole
Description:	5-(4-Fluorophenyl)-1H-tetrazole (CAS# 50907-21-6) is a useful research chemical.
Molecular Weight:	164.14
Molecular Formula:	C7H5FN4
Canonical SMILES:	C1=CC(=CC=C1C2=NNN=N2)F
InChI:	InChI=1S/C7H5FN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChI Key:	DTAOERLWDORJFR-UHFFFAOYSA-N
Boiling Point:	322 °C at 760 mmHg
Melting Point:	210-212 °C
Purity:	95 %
Density:	1.403 g/cm³
Appearance:	White to tan solid
MDL:	MFCD00478201
LogP:	1.00580

Publication Number	Title	Priority Date
WO-2020243373-A1	Selective androgen receptor degrader (sard) ligands and methods of use thereof	20190529
CN-109503505-A	A kind of synthetic method of 5- substituted tetrazole class compound	20190109
CN-109503505-B	Synthesis method of 5-substituted tetrazole compound	20190109
US-10577327-B2	Pyridine based ionic fluoride for catalyzing indole and tetrazole formation	20180611
US-2019375711-A1	Pyridine based ionic fluoride for catalyzing indole and tetrazole formation	20180611

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MTS Reagent

GHS Hazard Statement:	H302 (90.48%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.04982434
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.04982434
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2