2-Bromo-4'-iodoacetophenone - CAS 31827-94-8

Catalog:	BB021072
Product Name:	2-Bromo-4'-iodoacetophenone
CAS:	31827-94-8
Synonyms:	2-bromo-1-(4-iodophenyl)ethanone; 2-bromo-1-(4-iodophenyl)ethanone

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Computed Properties

IUPAC Name:	2-bromo-1-(4-iodophenyl)ethanone
Description:	2-Bromo-4'-iodoacetophenone (CAS# 31827-94-8) is a useful research chemical compound.
Molecular Weight:	324.94
Molecular Formula:	C8H6BrIO
Canonical SMILES:	C1=CC(=CC=C1C(=O)CBr)I
InChI:	InChI=1S/C8H6BrIO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
InChI Key:	FSIBMLJFLPWMTD-UHFFFAOYSA-N
Boiling Point:	328.7 °C at 760 mmHg
Density:	2.08 g/cm³
MDL:	MFCD01360521
LogP:	2.86880

Publication Number	Title	Priority Date
WO-2021012018-A1	Inhibitor compounds	20190724
WO-2021003571-A1	Imidazothiazole compounds and methods for treating plant nematode infections	20190708
WO-2020165672-A1	Process for preparation of highly pure fingolimod hydrochloride	20190215
WO-2020058558-A1	Cdc7-inhibiting purine derivatives and their use for the treatment of neurological conditions	20180921
EP-3854401-A1	Cdc7-inhibiting purine derivatives and their use for the treatment of neurological conditions	20180921

PMID	Publication Date	Title	Journal
21588673	20100818	4-Hy-droxy-2-[(4-iodo-benzo-yl)meth-yl]-3-(3-meth-oxy-benzo-yl)-2H-1,2-benzothia-zine 1,1-dioxide	Acta crystallographica. Section E, Structure reports online

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Complexity:	141
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	323.86467
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	323.86467
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3