4-Bromo-2-chloroanisole - CAS 50638-47-6

Name: 4-Bromo-2-chloroanisole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB027161
Product Name:	4-Bromo-2-chloroanisole
CAS:	50638-47-6
Synonyms:	4-bromo-2-chloro-1-methoxybenzene; 4-bromo-2-chloro-1-methoxybenzene

Technical Data

IUPAC Name:	4-bromo-2-chloro-1-methoxybenzene
Description:	4-Bromo-2-chloroanisole (CAS# 50638-47-6) is used in the preparation of allosteric inhibitors hepatitis C polymerase in the form of dihydropyrones. Also used in the discovery of 5-HT6 reveptor ligands affecting serotonin levels and potential application to neuropsychopharmacology.
Molecular Weight:	221.48
Molecular Formula:	C7H6BrClO
Canonical SMILES:	COC1=C(C=C(C=C1)Br)Cl
InChI:	InChI=1S/C7H6BrClO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
InChI Key:	FPIQNBOUYZLESW-UHFFFAOYSA-N
Boiling Point:	242.1 °C at 760 mmHg
Density:	1.564 g/cm³
LogP:	3.11110

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

Publication Number	Title	Priority Date
WO-2021043322-A1	Azepino pyrimidine derivatives and medical use thereof	20190906
WO-2020163689-A1	20-hete formation inhibitors	20190208
US-2020148634-A1	Acly inhibitors and uses thereof	20181109
WO-2020097408-A1	Acly inhibitors and uses thereof	20181109
WO-2020061116-A1	Farnesoid x receptor agonists and uses thereof	20180918

Complexity:	110
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.92906
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	219.92906
Rotatable Bond Count:	1
Topological Polar Surface Area:	9.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4