5-Bromo-3-methylbenzofuran - CAS 33118-85-3

Catalog:	BB021562
Product Name:	5-Bromo-3-methylbenzofuran
CAS:	33118-85-3
Synonyms:	5-bromo-3-methylbenzofuran; 5-bromo-3-methyl-1-benzofuran

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-3-methyl-1-benzofuran
Description:	5-Bromo-3-methylbenzofuran (CAS# 33118-85-3) is a useful research chemical.
Molecular Weight:	211.06
Molecular Formula:	C9H7BrO
Canonical SMILES:	CC1=COC2=C1C=C(C=C2)Br
InChI:	InChI=1S/C9H7BrO/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
InChI Key:	MRQQUDYWELWUQO-UHFFFAOYSA-N
Boiling Point:	261.096 °C at 760 mmHg
Density:	1.521 g/cm³
LogP:	3.50370

Publication Number	Title	Priority Date
WO-2020160134-A1	Acetamido derivatives as dna polymerase theta inhibitors	20190130
AU-2017357488-A1	Substituted quinoxaline derivatives as inhibitors of PFKFB	20161108
CA-3042988-A1	Substituted quinoxaline derivatives as inhibitors of pfkfb	20161108
EP-3538518-A1	Substituted quinoxaline derivatives as inhibitors of pfkfb	20161108
JP-2019532998-A	Substituted quinoxaline derivatives as PFKFB inhibitors	20161108

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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:	149
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.96803
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	209.96803
Rotatable Bond Count:	0
Topological Polar Surface Area:	13.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4