5-(2-Bromophenyl)-1H-tetrazole - CAS 73096-42-1

Catalog:	BB034765
Product Name:	5-(2-Bromophenyl)-1H-tetrazole
CAS:	73096-42-1
Synonyms:	5-(2-bromophenyl)-2H-tetrazole

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Computed Properties

IUPAC Name:	5-(2-bromophenyl)-2H-tetrazole
Description:	5-(2-Bromophenyl)-1H-tetrazole (CAS# 73096-42-1) is a useful research chemical.
Molecular Weight:	225.05
Molecular Formula:	C7H5BrN4
Canonical SMILES:	C1=CC=C(C(=C1)C2=NNN=N2)Br
InChI:	InChI=1S/C7H5BrN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChI Key:	YHVBXKTXLJTDRI-UHFFFAOYSA-N
Boiling Point:	389.3 °C at 760 mmHg
Melting Point:	182-184 °C
Purity:	98 %
Density:	1.745 g/cm³
Appearance:	White to off-white powder
Storage:	Flammables area
LogP:	1.62920

Publication Number	Title	Priority Date
EP-3359532-A1	Biaryl pyrazoles as nrf2 regulators	20151006
JP-2018529745-A	Biarylpyrazoles as NRF2 regulators	20151006
US-10364256-B2	Biaryl pyrazoles as NRF2 regulators	20151006
US-2018282349-A1	Biaryl pyrazoles as nrf2 regulators	20151006
WO-2017060854-A1	Biaryl pyrazoles as nrf2 regulators	20151006

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Related Functional Groups

Triazole/Tetrazole

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[1823402-73-8]
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Ethyl 4-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
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N-(2-Ethoxyphenyl)-3-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamide

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GHS Hazard Statement:	H315 (97.78%): 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:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.96976
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	223.96976
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8