4'-hydroxy-3',5'-diiodo-[1,1'-Biphenyl]-4-carbonitrile - CAS 340314-21-8

Name: 4'-hydroxy-3',5'-diiodo-[1,1'-Biphenyl]-4-carbonitrile
Brand: BOC Sciences
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Catalog:	BB063534
Product Name:	4'-hydroxy-3',5'-diiodo-[1,1'-Biphenyl]-4-carbonitrile
CAS:	340314-21-8
Synonyms:	4'-Hydroxy-3',5'-diiodo[1,1'-biphenyl]-4-carbonitrile; 4'-Hydroxy-3',5'-diiodobiphenyl-4-nitrile

Technical Data

IUPAC Name:	4-(4-hydroxy-3,5-diiodophenyl)benzonitrile
Description:	4'-hydroxy-3',5'-diiodo-[1,1'-Biphenyl]-4-carbonitrile is a useful building block compound, and has been used in the preparation of plasminogen activator inhibitor antagonists.
Molecular Weight:	447.01
Molecular Formula:	C13H7I2NO
Canonical SMILES:	C1=CC(=CC=C1C#N)C2=CC(=C(C(=C2)I)O)I
InChI:	InChI=1S/C13H7I2NO/c14-11-5-10(6-12(15)13(11)17)9-3-1-8(7-16)2-4-9/h1-6,17H
InChI Key:	HWGLYMNRCFVAFH-UHFFFAOYSA-N
Melting Point:	>160°C (dec.)
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Pale Yellow to Pale Green Solid
Storage:	4°C
References:	Madison, E. L.; et al. USВ 6677473 (2004)..

Complexity:	294
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	446.86171
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	446.86171
Rotatable Bond Count:	1
Topological Polar Surface Area:	44Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.2