(Z)-4-[(Tetrahydropyran-2-yl)oxy]-2-buten-1-yl Bromide - CAS 98234-53-8

Catalog:	BB057534
Product Name:	(Z)-4-[(Tetrahydropyran-2-yl)oxy]-2-buten-1-yl Bromide
CAS:	98234-53-8
Synonyms:	2-[[(2Z)-4-Bromo-2-butenyl]oxy]tetrahydro-2H-pyran; (Z)-2-[(4-Bromo-2-butenyl)oxy]tetrahydro-2H-pyran; 2-[[(2Z)-4-Bromo-2-buten-1-yl]oxy]tetrahydro-2H-pyran

Technical Data

IUPAC Name:	2-(4-bromobut-2-enoxy)oxane
Description:	(Z)-4-[(Tetrahydropyran-2-yl)oxy]-2-buten-1-yl Bromide is an intermediate in the synthesis of cis-metabolite of Butadiene Monoepoxide, a mutagen and carcinogenic compound.
Molecular Weight:	235.12
Molecular Formula:	C9H15BrO2
Canonical SMILES:	C1CCOC(C1)OCC=CCBr
InChI:	InChI=1S/C9H15BrO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h2,4,9H,1,3,5-8H2
InChI Key:	NOWBIURAZDJCSH-UHFFFAOYSA-N
Solubility:	DCM, Diethyl Ether, Ethyl Acetate, Hexane
Appearance:	Pale Brown Oil
References:	Gansaeuer, A., et al. J. Am. Chem. Soc., 132, 11858 (2010).

Complexity:	137
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.02554
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	234.02554
Rotatable Bond Count:	4
Topological Polar Surface Area:	18.5Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	1
XLogP3:	2