5-Bromo-2-phenyloxazole - CAS 92629-11-3

Catalog:	BB040589
Product Name:	5-Bromo-2-phenyloxazole
CAS:	92629-11-3
Synonyms:	5-bromo-2-phenyloxazole; 5-bromo-2-phenyl-1,3-oxazole

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-2-phenyl-1,3-oxazole
Description:	5-Bromo-2-phenyloxazole (CAS# 92629-11-3) is used in preparation of heterocyclic compounds as Δ5-desaturase inhibitors.
Molecular Weight:	224.05
Molecular Formula:	C9H6BrNO
Canonical SMILES:	C1=CC=C(C=C1)C2=NC=C(O2)Br
InChI:	InChI=1S/C9H6BrNO/c10-8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H
InChI Key:	MSXVETKZQOUBNB-UHFFFAOYSA-N
Boiling Point:	308.3 °C at 760 mmHg
Density:	1.524 g/cm³
LogP:	3.10410

Publication Number	Title	Priority Date
US-2021171529-A1	Heterocyclic compounds as delta-5 desaturase inhibitors and methods of use	20191125
WO-2021108404-A1	Heterocyclic compounds as delta-5 desaturase inhibitors and methods of use	20191125
US-2020308163-A1	Compounds and compositions as modulators of tlr signaling	20190326
WO-2020198368-A1	Compounds and compositions as modulators of tlr signaling	20190326
EP-3612522-A1	Therapeutic compounds	20170418

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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:	148
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.96328
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.96328
Rotatable Bond Count:	1
Topological Polar Surface Area:	26 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3