5-Bromo-2-iodotoluene - CAS 116632-39-4

Catalog:	BB003779
Product Name:	5-Bromo-2-iodotoluene
CAS:	116632-39-4
Synonyms:	Benzene, 4-bromo-1-iodo-2-methyl-; 1-Bromo-4-iodo-3-methylbenzene; 1-Iodo-2-methyl-4-bromobenzene; 3-Bromo-6-iodotoluene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-bromo-1-iodo-2-methylbenzene
Molecular Weight:	296.93
Molecular Formula:	C7H6BrI
Canonical SMILES:	CC1=C(C=CC(=C1)Br)I
InChI:	InChI=1S/C7H6BrI/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChI Key:	GHTUADBHTFHMNI-UHFFFAOYSA-N
Boiling Point:	262-265°C
Melting Point:	263°C
Purity:	≥95%
Density:	2.062±0.06 g/cm3
Appearance:	Clear slightly yellow to light red-pink liquid
Storage:	Store at RT
MDL:	MFCD00060664
LogP:	3.36210

Publication Number	Title	Priority Date
CN-113087691-A	Method for synthesizing chiral aryl tertiary alcohol and benzopyran compound based on kinetic resolution strategy	20210326
CN-113372184-A	Method for synthesizing C-N axis chiral phenanthridinone compound based on chiral transfer strategy	20210326
WO-2021166900-A1	Organic electroluminescent element, organic el display device, and organic el lighting	20200220
WO-2021125011-A1	Polymer, composition for organic electroluminescent element, composition for forming hole transport layer or hole injection layer, organic electroluminescent element, organic el display device, and organic el illuminator	20191216
CN-110571340-A	Organic electroluminescent device and electronic apparatus	20190823

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Related Functional Groups

Halides

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GHS Hazard Statement:	H315 (95.83%): 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:	94.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	295.86976
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	295.86976
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6