1-Bromo-2-chlorobenzene - CAS 694-80-4

Name: 1-Bromo-2-chlorobenzene
Brand: BOC Sciences
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Catalog:	BB033841
Product Name:	1-Bromo-2-chlorobenzene
CAS:	694-80-4
Synonyms:	1-bromo-2-chlorobenzene

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Computed Properties

IUPAC Name:	1-bromo-2-chlorobenzene
Description:	1-Bromo-2-chlorobenzene (CAS# 694-80-4) is a reagent in the preparation of arylpiperidines and aryltetrahydropyridines as 5-HT2C agonists.
Molecular Weight:	191.45
Molecular Formula:	C6H4BrCl
Canonical SMILES:	C1=CC=C(C(=C1)Cl)Br
InChI:	InChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H
InChI Key:	QBELEDRHMPMKHP-UHFFFAOYSA-N
Boiling Point:	204 °C
Melting Point:	-2 °C
Purity:	98 %
Density:	1.649 g/cm³
Appearance:	Clear colorless to yellow-orange liquid
Storage:	2-8 °C
MDL:	MFCD00000532
LogP:	3.10250

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GHS Hazard Statement:	H315 (100%): 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

Publication Number	Title	Priority Date
WO-2021124219-A1	Separating aromatic isomers using aqueous solutions of cucurbituril macrocycles	20191217
WO-2021106230-A1	Novel phenol compound or salt thereof	20191129
WO-2021068950-A1	Amide compound and medical use thereof as sting inhibitor	20191012
WO-2021070963-A1	Compound, material for organic electroluminescent element, organic electroluminescent element, and electronic device	20191011
WO-2021070964-A1	Compound, material for organic electroluminescent elements, organic electroluminescent element, and electronic device	20191011

PMID	Publication Date	Title	Journal
21865041	20111001	Synthesis of deuterium labeled ketamine metabolite dehydronorketamine-d₄	Bioorganic & medicinal chemistry letters
21202552	20080510	1-(2-Chloro-phen-yl)-2-(2-methyl-5-phenyl-3-thien-yl)-3,3,4,4,5,5-hexa-fluoro-cyclo-pent-1-ene: a new photochromic diaryl-ethene	Acta crystallographica. Section E, Structure reports online
17718507	20070928	A practical and general synthesis of unsymmetrical terphenyls	The Journal of organic chemistry
14629161	20031128	Bromine as the ortho-directing group in the aromatic metalation/silylation of substituted bromobenzenes	The Journal of organic chemistry
11349906	20010417	Complete prediction of the 1H NMR spectrum of organic molecules by DFT calculations of chemical shifts and spin-spin coupling constants	Chemistry (Weinheim an der Bergstrasse, Germany)

Complexity:	74.9
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:	3.2