3-Bromo-4-iodobenzonitrile - CAS 1000577-94-5

Catalog:	BB000052
Product Name:	3-Bromo-4-iodobenzonitrile
CAS:	1000577-94-5
Synonyms:	3-bromo-4-iodobenzonitrile; 3-bromo-4-iodobenzonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-bromo-4-iodobenzonitrile
Description:	3-Bromo-4-iodobenzonitrile (CAS# 1000577-94-5) is a useful research chemical.
Molecular Weight:	307.91
Molecular Formula:	C7H3BrIN
Canonical SMILES:	C1=CC(=C(C=C1C#N)Br)I
InChI:	InChI=1S/C7H3BrIN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChI Key:	COMRZEYMBSUAGN-UHFFFAOYSA-N
Storage:	Keep in dark place, Sealed in dry, 2-8 °C
LogP:	2.92538

Publication Number	Title	Priority Date
CN-112094226-A	Nitrogen-containing compound, electronic component, and electronic device	20200828
WO-2021153168-A1	Compound, light-emitting material and organic light-emitting element	20200131
JP-2018184393-A	Fused ring compound and process for producing the same	20170424
EP-3072943-A1	Dibenzofuran/carbazole-substituted benzonitriles	20150326
EP-3072943-B1	Dibenzofuran/carbazole-substituted benzonitriles	20150326

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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:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	306.84936
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	306.84936
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3