1-Bromo-4-chlorobenzene - CAS 106-39-8

Name: 1-Bromo-4-chlorobenzene
Brand: BOC Sciences
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Technical Data

IUPAC Name:	1-bromo-4-chlorobenzene
Description:	1-Bromo-4-chlorobenzene (CAS# 106-39-8) is a halogenated aromatic compound that is widely used in the pharmaceutical and chemical industries as an intermediate. 4-Chlorobromobenzene is also used as a reagent to synthesize derivatives of 3-Phenyl-5-quinolinemethanol, compounds that have potential antimalarial activity.
Molecular Weight:	191.45
Molecular Formula:	C6H4BrCl
Canonical SMILES:	C1=CC(=CC=C1Cl)Br
InChI:	InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H
InChI Key:	NHDODQWIKUYWMW-UHFFFAOYSA-N
Boiling Point:	196 °C
Purity:	98 %
Density:	1.651 g/cm³
Appearance:	White to almost white crystalline powder
Storage:	Inert atmosphere, Room Temperature
MDL:	MFCD00000600
LogP:	3.10250
Vapor Pressure:	0.25 [mmHg]

GHS Hazard Statement:	H315 (95.12%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22685432	20120101	Triarylmethanes, a new class of cx50 inhibitors	Frontiers in pharmacology
21865041	20111001	Synthesis of deuterium labeled ketamine metabolite dehydronorketamine-d₄	Bioorganic & medicinal chemistry letters
21550298	20110901	Experimental (FT-IR and FT-Raman) and theoretical (HF and DFT) investigation, IR intensity, Raman activity and frequency estimation analyses on 1-bromo-4-chlorobenzene	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
20024992	20100208	A highly versatile catalyst system for the cross-coupling of aryl chlorides and amines	Chemistry (Weinheim an der Bergstrasse, Germany)
21577402	20090808	Bis[4-(dimethyl-amino)pyridinium] tetra-bromidobis(4-chloro-phen-yl)stannate(IV)-4-bromo-chloro-benzene (1/1)	Acta crystallographica. Section E, Structure reports online

Complexity:	66.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.91849
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	189.91849
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7