5-Chloro-2-methoxybenzyl Bromide - CAS 58735-58-3

Catalog:	BB062362
Product Name:	5-Chloro-2-methoxybenzyl Bromide
CAS:	58735-58-3
Synonyms:	2-(Bromomethyl)-4-chloro-1-methoxybenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-(bromomethyl)-4-chloro-1-methoxybenzene
Description:	5-Chloro-2-methoxybenzyl Bromide is used as a reactant in the synthesis of N6-substituted apioadenosines as potential adenosine A3 receptor modulators.
Molecular Weight:	235.51
Molecular Formula:	C8H8BrClO
Canonical SMILES:	COC1=C(C=C(C=C1)Cl)CBr
InChI:	InChI=1S/C8H8BrClO/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,5H2,1H3
InChI Key:	GWOYTRDTYUBKTJ-UHFFFAOYSA-N
References:	Toti, K.S., et. al. Bioorg. Med. Chem., 22, 4257 (2014).

Publication Number	Title	Priority Date
AU-2017339839-A1	Substituted pyrrolidines as CFTR modulators	20161007
BR-112019007038-A2	substituted pyrrolidines as cftr modulators	20161007
CA-3039647-A1	Substituted pyrrolidines as cftr modulators	20161007
EP-3523277-A1	Substituted pyrrolidines as cftr modulators	20161007
JP-2019529519-A	Substituted pyrrolidines and methods of use	20161007
TW-201823202-A	Substituted pyrrolidine and method of use thereof	20161007
US-10399940-B2	Substituted pyrrolidines and methods of use	20161007
US-2018099932-A1	Substituted Pyrrolidines and Methods of Use	20161007
US-2019315687-A1	Substituted Pyrrolidines and Methods of Use	20161007
WO-2018065921-A1	Substituted pyrrolidines as cftr modulators	20161007

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	121
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	233.94471
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	233.94471
Rotatable Bond Count:	2
Topological Polar Surface Area:	9.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1