CAS No.2122-61-4,4-Amino-3,5-diiodobenzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2122-61-4
Name:	4-Amino-3,5-diiodobenzoic acid
Article Data:	8

Formula:	C₇H₅I₂NO₂
Molecular Weight:	388.931
Synonyms:	3,5-Diiodo-4-aminobenzoicacid;4-Amino-3,5-diiodobenzoic acid;NSC 57118;
EINECS:	218-331-6
Density:	2.621g/cm³
Melting Point:	>300 °C(lit.)
Boiling Point:	448.7 °C at 760 mmHg
Flash Point:	225.2 °C
Solubility:	Soluble in water (partly miscible).
Appearance:	beige-pink crystalline powder
Hazard Symbols:	Xi,Xn
Risk Codes:	36/37/38-22
Safety:	26-37/39-36/37/39
PSA:	63.32000
LogP:	2.75740

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Specification

The 4-Amino-3,5-diiodobenzoic acid is an organic compound with the formula C₇H₅I₂NO₂. The IUPAC name of this chemical is 4-amino-3,5-diiodobenzoic acid. With the CAS registry number 2122-61-4, it is also named as 3,5-Diiodo-4-aminobenzoic acid. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Phenylacetic Acid. Besides, it is a beige-pink crystalline powder, which should be stored in a cool and dry place.

Physical properties about 4-Amino-3,5-diiodobenzoic acid are: (1)ACD/LogP: 3.46; (2)ACD/LogD (pH 5.5): 2.11; (3)ACD/LogD (pH 7.4): 0.57; (4)ACD/BCF (pH 5.5): 11.3; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 82; (7)ACD/KOC (pH 7.4): 2.34; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 29.54 Å²; (12)Index of Refraction: 1.796; (13)Molar Refractivity: 63.23 cm³; (14)Molar Volume: 148.3 cm³; (15)Polarizability: 25.06×10^-24cm³; (16)Surface Tension: 81.9 dyne/cm; (17)Density: 2.621 g/cm³; (18)Flash Point: 225.2 °C; (19)Enthalpy of Vaporization: 74.54 kJ/mol; (20)Boiling Point: 448.7 °C at 760 mmHg; (21)Vapour Pressure: 7.73E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-amino-3,5-diiodo-benzoic acid ethyl ester. This reaction will need reagent 10percent aq. KOH. The reaction time is 1 hour by heating. The yield is about 98%.

Uses of 4-Amino-3,5-diiodobenzoic acid: it can be used to produce 3,5-diiodo-benzoic acid. It will need reagent tert-butylnitrite and aq. HCl and solvent dimethylformamide, H₂O and diethyl ether. The yield is about 62%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cc(C(=O)O)cc(I)c1N
(2)InChI: InChI=1/C7H5I2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
(3)InChIKey: WXTVPMWCUMEVSZ-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C7H5I2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
(5)Std. InChIKey: WXTVPMWCUMEVSZ-UHFFFAOYSA-N

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#03073,
rat	LD50	unreported	515mg/kg (515mg/kg)		Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 42, Pg. 721, 1953.