4-Iodobenzoic acid - CAS 619-58-9

Name: 4-Iodobenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-iodobenzoic acid
Description:	4-Iodobenzoic acid (CAS# 619-58-9) is used as a reagent in the synthesis of 1,2-dithiolan-4-yl benzoates as PTP1B inhibitors. 4-Iodobenzoic Acid is also used as a reagent in the preparation of imidazothiadiazoles as antifungal agents against Cryptococcus neoformans.
Molecular Weight:	248.02
Molecular Formula:	C7H5IO2
Canonical SMILES:	C1=CC(=CC=C1C(=O)O)I
InChI:	InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChI Key:	GHICCUXQJBDNRN-UHFFFAOYSA-N
Boiling Point:	318.5 °C at 760 mmHg
Melting Point:	270-274 °C
Density:	2.184 g/cm³
Appearance:	White to off-white powder
Storage:	Store at RT.
MDL:	MFCD00002533
LogP:	1.98940
Vapor Pressure:	0.000198 [mmHg]

GHS Hazard Statement:	H315 (97.87%): 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

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PMID	Publication Date	Title	Journal
22881372	20120904	Differentiation of complex lipid isomers by radical-directed dissociation mass spectrometry	Analytical chemistry
22798774	20120701	Cyclo-propylammonium 4-iodo-benzoate	Acta crystallographica. Section E, Structure reports online
22484171	20120615	Solute-solvent halogen bonding during adsorption on silver nanostructures	Journal of colloid and interface science
22223276	20120101	Poly[di-μ-aqua-μ-1,2-bis(pyridin-4-yl)ethene-κ2N:N'-tetrakis(4-iodobenzoato-κ2O,O')dicadmium]	Acta crystallographica. Section C, Crystal structure communications
21472559	20110301	Dynamic interchanging native states of lymphotactin examined by SNAPP-MS	Journal of the American Society for Mass Spectrometry

Complexity:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	247.93343
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	247.93343
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3