5-Amino-3-(4-bromophenyl)isoxazole - CAS 119162-53-7

Catalog:	BB004423
Product Name:	5-Amino-3-(4-bromophenyl)isoxazole
CAS:	119162-53-7
Synonyms:	3-(4-bromophenyl)-5-isoxazolamine; 3-(4-bromophenyl)-1,2-oxazol-5-amine

Technical Data

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Computed Properties

IUPAC Name:	3-(4-bromophenyl)-1,2-oxazol-5-amine
Description:	5-Amino-3-(4-bromophenyl)isoxazole (CAS# 119162-53-7) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	239.07
Molecular Formula:	C9H7BrN2O
Canonical SMILES:	C1=CC(=CC=C1C2=NOC(=C2)N)Br
InChI:	InChI=1S/C9H7BrN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
InChI Key:	RKWRDXQHQYRFCX-UHFFFAOYSA-N
MDL:	MFCD06199354
LogP:	3.26750

Publication Number	Title	Priority Date
WO-2020227168-A1	Inhibiting trabid	20190503
CN-107628979-B	Method for synthesizing 2H-azacyclo acrylamide	20171027
CA-2782588-A1	Nitrogen-containing heteroaryl derivatives	20100122
EP-2526098-A1	Nitrogen-containing heteroaryl derivatives	20100122
EP-2526098-B1	Nitrogen-containing heteroaryl derivatives	20100122

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GHS Hazard Statement:	H302 (100%): 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:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	237.97418
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	237.97418
Rotatable Bond Count:	1
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4