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Cas Database |
| Name |
4-Iodobenzoic acid |
EINECS | 210-603-2 |
| CAS No. | 619-58-9 | Density | 1.999 g/cm3 |
| PSA | 37.30000 | LogP | 1.98940 |
| Solubility | 0.04 g/L (25 °C) in water | Melting Point |
270-274 °C |
| Formula | C7H5IO2 | Boiling Point | 318.5 °C at 760 mmHg |
| Molecular Weight | 248.02 | Flash Point | 146.4 °C |
| Transport Information | N/A | Appearance | white to off-white powder |
| Safety | 26-36-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Benzoic acid, 4-iodo-;Benzoic acid, p-iodo-;p-Iodobenzenecarboxylic acid;4-Jodbenzoesaeure [German];4-iodobenzoate;p-Iodobenzoic acid; |
Article Data | 111 |
4-Iodobenzoic acid Synthetic route
- 619-58-9
4-iodobenzoic acid
| Conditions | Yield |
|---|---|
| With potassium iodide for 24h; | 100% |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; water at 20℃; for 14h; Inert atmosphere; | 99% |
| With carbon tetrabromide; oxygen In acetonitrile at 20℃; for 60h; Irradiation; | 82% |
| With carbon tetrabromide; oxygen In acetonitrile at 20℃; for 60h; UV-irradiation; | 81.5% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-amino-benzoic acid With cation-exchange resin KU-2-8; sodium nitrite In water at 20℃; for 2.33333h; Stage #2: With potassium iodide In water at 20℃; for 10h; Further stages.; | 98% |
| Stage #1: 4-amino-benzoic acid With sodium nitrite In neat (no solvent) at 0℃; for 0.133333h; Green chemistry; Stage #2: With sodium iodide In neat (no solvent) at 0 - 20℃; for 0.1h; Green chemistry; | 95% |
| Stage #1: 4-amino-benzoic acid With nicotinic acid sulfate; sodium nitrite In water at 20℃; for 0.333333h; Grinding; Stage #2: With sodium iodide In water at 20℃; | 85% |
- 18282-51-4
4-iodo-benzyl alcohol
- 619-58-9
4-iodobenzoic acid
| Conditions | Yield |
|---|---|
| With Iron(III) nitrate nonahydrate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium chloride; oxygen In 1,2-dichloro-ethane at 25℃; for 48h; Schlenk technique; | 97% |
| With diethylene glycol dimethyl ether at 70℃; for 0.5h; Sonication; | 93% |
| With oxygen at 120℃; for 10h; Green chemistry; | 92% |
| With C22H36IrNP(1+)*CF3O3S(1-); potassium hydroxide In toluene at 120℃; for 18h; | 42% |
| Multi-step reaction with 2 steps 1: tert.-butylnitrite; oxygen / acetonitrile / 24 h / 25 °C / 760.05 Torr / Green chemistry 2: oxygen / acetonitrile / 12 h / 80 °C / 760.05 Torr / Green chemistry View Scheme |
- 15290-29-6
4-(trimethylsilyl)benzoic acid
- 619-58-9
4-iodobenzoic acid
| Conditions | Yield |
|---|---|
| With Iodine monochloride In tetrachloromethane 1.) RT, 30 min, 2.) reflux, 1 h; | 95% |
- 1314659-41-0
4-iodo-N,N-bis(pyridin-2-ylmethyl)benzamide
- 619-58-9
4-iodobenzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: 4-iodo-N,N-bis(pyridin-2-ylmethyl)benzamide With methanol; copper(II) bis(trifluoromethanesulfonate) at 20℃; for 16h; Stage #2: With barium(II) hydroxide In methanol; water at 20℃; Inert atmosphere; Stage #3: With hydrogenchloride In methanol; water Inert atmosphere; | 95% |
| Conditions | Yield |
|---|---|
| With iodine; aluminium In acetonitrile at 80℃; for 18h; | 93% |
| With water; sodium hydroxide In methanol |
| Conditions | Yield |
|---|---|
| With water; palladium diacetate; potassium carbonate at 20℃; under 760.051 Torr; for 7h; | 92% |
- 52936-52-4
4-carboxybenzenediazonium 4-methylbenzenesulfonate
- 619-58-9
4-iodobenzoic acid
| Conditions | Yield |
|---|---|
| With potassium iodide In water at 20℃; for 4h; | 91% |
| With potassium iodide In water for 0.333333h; paste form; |
- 14047-29-1
4-carboxyphenylboronic acid
- 619-58-9
4-iodobenzoic acid
| Conditions | Yield |
|---|---|
| With iodine; potassium carbonate In acetonitrile at 80℃; for 8h; Inert atmosphere; Schlenk technique; Sealed tube; | 89% |
4-Iodobenzoic acid Consensus Reports
4-Iodobenzoic acid Specification
The IUPAC name of this product is 4-iodobenzoic acid. With the CAS registry number 619-58-9, it is also named as 4-27-00-07537 (Beilstein Handbook Reference); 4-Jodbenzoesaeure; BRN 1860232; NSC 3773; p-Iodobenzenecarboxylic acid; Benzoic acid, 4-iodo-. The product's categories are aromatic carboxylic acids, benzoic acid, organic acids, API intermediates, acids & esters, iodine compounds, carbonyl compounds and carboxylic acids.
The p-Iodobenzoic Acid is white to off-white powder which is soluble in water, alcohol and ether, insoluble in cold water. It is stable under normal temperatures and pressures. It is also incompatibilities with strong oxidizing agents, strong bases. This chemical can be used in organic synthesis. For example: It can react with thiocyanatomethane to get 4-Jod-thiobenzoesaeure-methylester.
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The p-Iodobenzoic Acid is irritating to eyes, respiratory system and skin. 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 and eye/face protection.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.07; (4)ACD/BCF (pH 5.5): 3.82; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 34.42; (7)ACD/KOC (pH 7.4): 1.18; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.665; (12)Molar Refractivity: 46.08 cm3; (13)Molar Volume: 124 cm3; (14)Polarizability: 18.27×10-24 cm3; (15)Surface Tension: 59.8 dyne/cm; (16)Enthalpy of Vaporization: 59.12 kJ/mol; (17)Vapour Pressure: 0.00015 mmHg at 25°C; (18)Rotatable Bond Count: 1; (19)Exact Mass: 247.933422; (20)MonoIsotopic Mass: 247.933422; (21)Topological Polar Surface Area: 37.3; (22)Heavy Atom Count: 10.
People can use the following data to convert to the molecule structure. SMILES: O=C(O)c1ccc(I)cc1; InChI: InChI=1/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10); InChIKey: GHICCUXQJBDNRN-UHFFFAOYAH. p-Iodobenzoic Acid has many suppliers, such as BenzChem Co., Ltd., Changzhou Haode Chemical Co., Ltd., and Changzhou Xixialong International Co., Ltd..
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 2500mg/kg (2500mg/kg) | Pharmazie. Vol. 12, Pg. 415, 1957. |
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