3,5-Diiodobenzoic Acid - CAS 19094-48-5

Catalog:	BB014774
Product Name:	3,5-Diiodobenzoic Acid
CAS:	19094-48-5
Synonyms:	3,5-diiodobenzoic acid; 3,5-diiodobenzoic acid

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Computed Properties

IUPAC Name:	3,5-diiodobenzoic acid
Description:	3,5-Diiodobenzoic Acid (CAS# 19094-48-5) is a useful research chemical.
Molecular Weight:	373.91
Molecular Formula:	C7H4I2O2
Canonical SMILES:	C1=C(C=C(C=C1I)I)C(=O)O
InChI:	InChI=1S/C7H4I2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChI Key:	FHTJRJBWLBXVPO-UHFFFAOYSA-N
Boiling Point:	424.2 °C at 760 mmHg
Density:	2.559 g/cm³
LogP:	2.59400

Publication Number	Title	Priority Date
WO-2021013720-A1	Novel heteroaryl-triazole compounds as pesticides	20190723
WO-2021003078-A1	Inhibitors of protein arginine deiminase 1 and methods of preparation and use thereof	20190703
EP-3631442-A1	Functionlized calibrants for spectrometry and chromatography	20170530
US-2020105513-A1	Functionalized calibrants for spectrometry and chromatography	20170530
WO-2018222593-A1	Functionlized calibrants for spectrometry and chromatography	20170530

PMID	Publication Date	Title	Journal
16408991	20060120	Synthesis and ring size effect of macrocyclic ethynylhelicene oligomers	The Journal of organic chemistry

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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:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	373.83007
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	373.83007
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7