1,3-Dibromobenzene - CAS 108-36-1

Catalog:	BB002259
Product Name:	1,3-Dibromobenzene
CAS:	108-36-1
Synonyms:	1,3-dibromobenzene

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Computed Properties

IUPAC Name:	1,3-dibromobenzene
Description:	1,3-Dibromobenzene (CAS# 108-36-1) is a metabolite of brominated diphenol ethers by human liver microsomes.
Molecular Weight:	235.90
Molecular Formula:	C6H4Br2
Canonical SMILES:	C1=CC(=CC(=C1)Br)Br
InChI:	InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
InChI Key:	JSRLURSZEMLAFO-UHFFFAOYSA-N
Boiling Point:	218-219 ℃
Purity:	95+ %
Density:	1.952 g/cm³
Appearance:	Clear colourless to light yellow liquid
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00000078
LogP:	3.21160
Vapor Pressure:	0.26 [mmHg]

Publication Number	Title	Priority Date
WO-2021124219-A1	Separating aromatic isomers using aqueous solutions of cucurbituril macrocycles	20191217
US-2021184123-A1	Organic electroluminescence device and fused polycyclic compound for organic electroluminescence device	20191213
US-2021175443-A1	Organic electroluminescent materials and devices	20191209
WO-2021105960-A1	Substituted tricyclic compounds	20191129
US-2021167301-A1	Organometallic compound, organic light-emitting device including the same and apparatus including the organometallic compound	20191128

PMID	Publication Date	Title	Journal
21900862	20110906	Synthesis, spectroscopic properties and antipathogenic activity of new thiourea derivatives	Molecules (Basel, Switzerland)
22073002	20110101	Antiparasitic bromotyrosine derivatives from the marine sponge Verongula rigida	Marine drugs
19835403	20091101	Human liver microsome-mediated metabolism of brominated diphenyl ethers 47, 99, and 153 and identification of their major metabolites	Chemical research in toxicology
18624286	20080825	Photodissociation of dibromobenzenes at 266 nm by the velocity imaging technique	Chemphyschem : a European journal of chemical physics and physical chemistry
17935095	20071203	Integrated micro flow synthesis based on sequential Br-Li exchange reactions of p-, m-, and o-dibromobenzenes	Chemistry, an Asian journal

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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

Complexity:	64.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	235.86593
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	233.86798
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8