5-Bromo-1,4-benzodioxane - CAS 58328-39-5

Name: 5-Bromo-1,4-benzodioxane
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB030005
Product Name:	5-Bromo-1,4-benzodioxane
CAS:	58328-39-5
Synonyms:	5-bromo-2,3-dihydro-1,4-benzodioxin; 5-bromo-2,3-dihydro-1,4-benzodioxine

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-2,3-dihydro-1,4-benzodioxine
Description:	5-Bromo-1,4-benzodioxane (CAS# 58328-39-5) is a reagent used in the preparation of a kinase M2 activator for cancer therapy.
Molecular Weight:	215.04
Molecular Formula:	C8H7BrO2
Canonical SMILES:	C1COC2=C(O1)C=CC=C2Br
InChI:	InChI=1S/C8H7BrO2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3H,4-5H2
InChI Key:	NGOZRIZXELGVHK-UHFFFAOYSA-N
Boiling Point:	260.9 °C at 760 mmHg
Density:	1.598 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD03095029
LogP:	2.22030

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021144439-A1	Quinoxaline derivatives	20200117
EP-3901147-A1	Acylamino bridged heterocyclic compound, and composition and application thereof	20190125
WO-2020127960-A1	Disubstituted alkyne derivatives	20181221
EP-3898588-A1	Disubstituted alkyne derivatives	20181221
WO-2019145718-A1	Compounds	20180124

Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.96294
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	213.96294
Rotatable Bond Count:	0
Topological Polar Surface Area:	18.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3