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Cas Database |
| Name |
2,3,5-Triiodobenzoic acid |
EINECS | 201-859-6 |
| CAS No. | 88-82-4 | Density | 2.971 g/cm3 |
| PSA | 37.30000 | LogP | 3.19860 |
| Solubility | Insoluble in water. | Melting Point |
220-222 °C |
| Formula | C7H3I3O2 | Boiling Point | 456.7 °C at 760 mmHg |
| Molecular Weight | 499.813 | Flash Point | 230 °C |
| Transport Information | N/A | Appearance | beige powder |
| Safety | 22-26-36-24/25 | Risk Codes | 22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
2,3,5-TIBA;A 20812;Floraltone;Johnkolor;NSC 2582;TIB;TIBA;Triiodobenzoic acid; |
Article Data | 7 |
2,3,5-Triiodobenzoic acid Synthetic route
| Conditions | Yield |
|---|---|
| With potassium iodide Diazotization; |
- 37960-65-9
potassium anthranilate
- 88-82-4
2,3,5-triiodobenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: water; iodine 2: diluted hydrochloric acid; iodine monochloride 3: potassium iodide / Diazotization View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: diluted hydrochloric acid; iodine monochloride 2: potassium iodide / Diazotization View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: diluted hydrochloric acid; iodine monochloride 2: potassium iodide / Diazotization View Scheme |
- 98589-35-6
3-hydroxy-2,4,6-triiodo-benzoic acid ethyl ester
- 88-82-4
2,3,5-triiodobenzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; potassium carbonate In ethyl acetate; N,N-dimethyl-formamide | 11.4 g (94%) |
| Conditions | Yield |
|---|---|
| With sulfuric acid Heating; | 95% |
| Conditions | Yield |
|---|---|
| Stage #1: 2,3,5-triiodobenzoic acid With potassium carbonate In N,N-dimethyl-formamide at 25℃; for 0.166667h; Inert atmosphere; Schlenk technique; Stage #2: 3-(tetrahydropyran-2'-yloxy)propyne With copper(l) iodide In N,N-dimethyl-formamide at 25℃; for 16h; Inert atmosphere; Schlenk technique; regioselective reaction; | 93% |
| Conditions | Yield |
|---|---|
| Stage #1: 2,3,5-triiodobenzoic acid With potassium carbonate In N,N-dimethyl-formamide at 25℃; for 0.166667h; Inert atmosphere; Schlenk technique; Stage #2: phenylacetylene With copper(l) iodide In N,N-dimethyl-formamide at 25℃; for 16h; Inert atmosphere; Schlenk technique; regioselective reaction; | 89% |
- 88-82-4
2,3,5-triiodobenzoic acid
- 42860-33-3
2,3,5-triiodobenzoyl chloride
| Conditions | Yield |
|---|---|
| With thionyl chloride | 85% |
| With thionyl chloride for 16h; Reflux; | 60% |
| With thionyl chloride In tetrahydrofuran for 0.666667h; Heating / reflux; | 49% |
| Conditions | Yield |
|---|---|
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 13.5h; Inert atmosphere; Cooling with ice; | 82% |
| With dmap; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In dichloromethane |
2,3,5-Triiodobenzoic acid Consensus Reports
2,3,5-Triiodobenzoic acid Specification
The IUPAC name of this product is 2,3,5-triiodobenzoic acid. With the CAS registry number 88-82-4, it is also named as 2,3,5-TIBA; 4-09-00-01044 (Beilstein Handbook Reference); A 20812; AI3-27442; BRN 1955088; Caswell No. 890A; EPA Pesticide Chemical Code 009104; Floraltone; Johnkolor; Kyselina 2,3,5-trijodbenzoova; Benzoic acid, 2,3,5-triiodo-. The product's categories are aromatic carboxylic acids, amides, anilides, anhydrides & salts, benzoic acid, acids & esters, iodine compounds, auxins, biochemistry and plant growth regulators.
The 2,3,5-Triiodobenzoic acid is beige powder which is sensitive to light. It is toxic. When heated to decomposition it emits toxic fumes of I-. So the storage environment should be ventilate, low-temperature and dry. Keep 2,3,5-Triiodobenzoic acid separate from raw materials of food. It could be used as the plant growth regulator.
The 2,3,5-Triiodobenzoic acid is harmful if swallowed. So people should not breathe dust and must avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.54; (8)ACD/KOC (pH 7.4): 2.17; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.8; (13)Molar Refractivity: 71.9 cm3; (14)Molar Volume: 168.1 cm3; (15)Polarizability: 28.5×10-24 cm3; (16)Surface Tension: 75.7 dyne/cm; (17)Enthalpy of Vaporization: 75.52 kJ/mol; (18)Vapour Pressure: 3.92E-09 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)MonoIsotopic Mass: 499.726708; (21)Topological Polar Surface Area: 37.3; (22)Heavy Atom Count: 12.
People can use the following data to convert to the molecule structure. SMILES: Ic1c(C(=O)O)cc(I)cc1I; InChI: InChI=1/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12); InChIKey: ZMZGFLUUZLELNE-UHFFFAOYAP. 2,3,5-Triiodobenzoic acid has many suppliers, such as Chemik Co., Ltd., BORI International Enterprises (Nanjing) Co., Ltd., BenzChem Co., Ltd., Byelen Chemicals Co., Ltd., Changzhou Ilhang Fine Chemical Co., Ltd. and Changzhou Suntton Co., Ltd..
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 562mg/kg (562mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |
| mouse | LD50 | intravenous | > 200mg/kg (200mg/kg) | Journal of Organic Chemistry. Vol. 22, Pg. 1686, 1957. | |
| mouse | LD50 | oral | 700mg/kg (700mg/kg) | Quarterly Journal of Pharmacy & Pharmacology. Vol. 19, Pg. 483, 1946. | |
| rat | LD50 | oral | 813mg/kg (813mg/kg) | Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 504, 1973. |
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