CAS No.2338-20-7,3,4,5-Triiodobenzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2338-20-7
Name:	3,4,5-Triiodobenzoic acid
Article Data:	5

Formula:	C₇H₃I₃O₂
Molecular Weight:	499.813
Synonyms:	3,4,5-Triiodobenzoicacid;NSC 11811;
EINECS:	219-050-1
Density:	2.972 g/cm³
Melting Point:	292-293 °C
Boiling Point:	446.331 °C at 760 mmHg
Flash Point:	223.733 °C
Appearance:	almost white to light grey powder
Safety:	24/25
PSA:	37.30000
LogP:	3.19860

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Specification

This chemical is called 3,4,5-Triiodobenzoic acid, and its systematic name is Benzoic acid, 3,4,5-triiodo-. With the CAS registry number of 2338-20-7, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; API Intermediates. Additionally, this chemical is almost white to light grey powder, and it should be stored sealed in the cool and dry plcace, away from oxides. However, please avoid contacting with skin and eyes when you use it.

Other characteristics of the 3,4,5-Triiodobenzoic acid can be summarised as followings: (1)ACD/LogP: 4.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 19.53; (6)ACD/BCF (pH 7.4): 2.12; (7)ACD/KOC (pH 5.5): 72.14; (8)ACD/KOC (pH 7.4): 7.82; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.8; (14)Molar Refractivity: 71.9 cm³; (15)Molar Volume: 168.1 cm³; (16)Polarizability: 28.5×10^-24cm³; (17)Surface Tension: 75.7 dyne/cm; (18)Density: 2.971 g/cm³; (19)Flash Point: 223.7 °C; (20)Enthalpy of Vaporization: 74.24 kJ/mol; (21)Boiling Point: 446.3 °C at 760 mmHg; (22)Vapour Pressure: 9.48E-09 mmHg at 25°C.

Production method of this chemical: The 3,4,5-Triiodobenzoic acid could be obtained the reactant of benzoic acid. This reaction needs the reagents of periodic acid, iodine, and the solvent of H₂SO₄. The yield is 31 %.

Uses of this chemical: The 3,4,5-Triiodobenzoic acid could react with ethynylbenzene, and obtain the 3,4,5-tris-phenylethynyl-benzoic acid. This reaction needs the reagents of triethylamine, CuI, and the catalyst of Pd(PPh₃)₂Cl₂. The yield is 53 %. In additon, this reaction should be taken for 12 hours at the temperature of 50 °C.

You can still convert the following datas into molecular structure:
1.SMILES: Ic1cc(C(=O)O)cc(I)c1I
2.InChI: InChI=1/C7H3I3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
3.InChIKey: UCBKDZNMPMBJAB-UHFFFAOYAT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01429,
mouse	LD50	oral	4600mg/kg (4600mg/kg)		Quarterly Journal of Pharmacy & Pharmacology. Vol. 19, Pg. 483, 1946.