6-Bromo-5-chlorobenzo[d]oxazol-2(3H)-one - CAS 5579-85-1

Catalog:	BB029180
Product Name:	6-Bromo-5-chlorobenzo[d]oxazol-2(3H)-one
CAS:	5579-85-1
Synonyms:	6-bromo-5-chloro-3H-1,3-benzoxazol-2-one; 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one

Technical Data

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Computed Properties

IUPAC Name:	6-bromo-5-chloro-3H-1,3-benzoxazol-2-one
Description:	6-Bromo-5-chlorobenzo[d]oxazol-2(3H)-one (CAS# 5579-85-1) is a useful research chemical.
Molecular Weight:	248.46
Molecular Formula:	C7H3BrClNO2
Canonical SMILES:	C1=C2C(=CC(=C1Cl)Br)OC(=O)N2
InChI:	InChI=1S/C7H3BrClNO2/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,(H,10,11)
InChI Key:	KVAWWXSLBDVXHJ-UHFFFAOYSA-N
Density:	1.907 g/cm³
LogP:	2.53700

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	214
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	246.90357
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	246.90357
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5