7-Bromobenzoxazole - CAS 885270-14-4

Catalog:	BB038913
Product Name:	7-Bromobenzoxazole
CAS:	885270-14-4
Synonyms:	7-bromo-1,3-benzoxazole; 7-bromo-1,3-benzoxazole

Technical Data

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Computed Properties

IUPAC Name:	7-bromo-1,3-benzoxazole
Description:	7-Bromobenzoxazole (CAS# 885270-14-4) is a useful research chemical.
Molecular Weight:	198.02
Molecular Formula:	C7H4BrNO
Canonical SMILES:	C1=CC2=C(C(=C1)Br)OC=N2
InChI:	InChI=1S/C7H4BrNO/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H
InChI Key:	IGYSQBXPJOGYML-UHFFFAOYSA-N
Boiling Point:	251 °C
Density:	1.71 g/cm³
Appearance:	Solid
LogP:	2.59030

Publication Number	Title	Priority Date
CN-112409385-A	Azaaryl compounds and uses thereof	20190822
WO-2021032004-A1	Azaheteroaryl compound and application thereof	20190822
WO-2021032004-A9	Azaheteroaryl compound and application thereof	20190822
WO-2021028512-A1	Arylsulfonamide derivatives as mglur4 negative allosteric modulators	20190815
WO-2020243459-A1	Thiadiazolyl derivatives as dna polymerase theta inhibitors	20190531

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Benzoxazole/Benzothiazole

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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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	131
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.94763
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	196.94763
Rotatable Bond Count:	0
Topological Polar Surface Area:	26 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5