5-Amino-3-(4-fluorophenyl)isoxazole - CAS 81465-82-9

Catalog:	BB036656
Product Name:	5-Amino-3-(4-fluorophenyl)isoxazole
CAS:	81465-82-9
Synonyms:	3-(4-fluorophenyl)-5-isoxazolamine; 3-(4-fluorophenyl)-1,2-oxazol-5-amine

Technical Data

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Computed Properties

IUPAC Name:	3-(4-fluorophenyl)-1,2-oxazol-5-amine
Description:	5-Amino-3-(4-fluorophenyl)isoxazole (CAS# 81465-82-9) is a useful research chemical.
Molecular Weight:	178.16
Molecular Formula:	C9H7FN2O
Canonical SMILES:	C1=CC(=CC=C1C2=NOC(=C2)N)F
InChI:	InChI=1S/C9H7FN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
InChI Key:	UUIDVOMRKXGYHN-UHFFFAOYSA-N
Boiling Point:	373.7 °C at 760 mmHg
Density:	1.298 g/cm³
MDL:	MFCD03407398
LogP:	2.64410

Publication Number	Title	Priority Date
CN-109535153-B	Benzisothiazolinone isoxazole acetamide derivative and synthetic method and application thereof	20181010
EP-2526098-A1	Nitrogen-containing heteroaryl derivatives	20100122
EP-2526098-B1	Nitrogen-containing heteroaryl derivatives	20100122
JP-2013517316-A	Nitrogen-containing heteroaryl derivatives	20100122
JP-5735987-B2	Nitrogen-containing heteroaryl derivatives	20100122

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GHS Hazard Statement:	H302 (33.33%): 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:	178.05424101
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.05424101
Rotatable Bond Count:	1
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8