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| CAS No.: | 610-97-9 |
|---|---|
| Name: | Benzoicacid, 2-iodo-, methyl ester |
| Article Data: | 86 |
| Cas Database | |
| Molecular Structure: | |
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|
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| Formula: | C8H7IO2 |
| Molecular Weight: | 262.047 |
| Synonyms: | Benzoicacid, o-iodo-, methyl ester (6CI,7CI,8CI);2-Iodobenzoic acid methyl ester;Methyl o-iodobenzoate;NSC 34638; |
| EINECS: | 210-243-6 |
| Density: | 1.753 g/cm3 |
| Melting Point: | 64 °C |
| Boiling Point: | 258.8 °C at 760 mmHg |
| Flash Point: | 110.3 °C |
| Solubility: | insoluble in water |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-24/25 |
| Transport Information: | N/A |
| PSA: | 26.30000 |
| LogP: | 2.07780 |
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| Conditions | Yield |
|---|---|
| With sulfuric acid Reflux; | 100% |
| With sulfuric acid for 3h; Reflux; | 99% |
| With sulfuric acid at 80℃; for 2.5h; Inert atmosphere; | 99% |
| Conditions | Yield |
|---|---|
| With sulfuric acid Reflux; | 98% |
| With sodium hydroxide | |
| With oxalyl dichloride In dichloromethane for 0.5h; Inert atmosphere; | |
| With triethylamine at 0 - 20℃; for 2h; | |
| With triethylamine at 0 - 20℃; for 0.5h; | 0.42 g |
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone | 98% |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; | 96% |
| Stage #1: 2-Iodobenzoic acid With caesium carbonate In N,N-dimethyl-formamide Stage #2: methyl iodide In N,N-dimethyl-formamide at 50℃; for 1h; | 95% |
- 693232-15-4
2-(methoxycarbonyl)phenylzinc iodide
- 610-97-9
o-iodo-methyl-benzoic acid
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide In various solvent(s) at 20℃; for 0.166667h; Substitution; | 96% |
| With N-chloro-succinimide In various solvent(s) at 20℃; for 0.166667h; | 48% |
- 431-47-0
trifluoroacetic acid-methyl ester
- 32730-83-9
1-(2-iodophenyl)pentan-1-one
A
- 360-34-9
1,1,1-trifluoro-2-hexanone
B
- 610-97-9
o-iodo-methyl-benzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: trifluoroacetic acid-methyl ester With sodium hydride In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Schlenk technique; Stage #2: 1-(2-iodophenyl)pentan-1-one In tetrahydrofuran at 0 - 20℃; for 3h; Inert atmosphere; Schlenk technique; Stage #3: With hydrogenchloride In tetrahydrofuran; water at 0℃; for 0.25h; Inert atmosphere; Schlenk technique; | A n/a B 96% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-carbomethoxyaniline With sulfuric acid; sodium nitrite In water at 0 - 7℃; Inert atmosphere; Stage #2: With sulfuric acid; sodium hydrogensulfite; potassium iodide In water at -5 - 80℃; for 1.58333h; Inert atmosphere; | 93% |
| Stage #1: 2-carbomethoxyaniline With sulfuric acid; sodium nitrite Stage #2: With potassium iodide | |
| Stage #1: 2-carbomethoxyaniline With toluene-4-sulfonic acid In acetonitrile at 20℃; for 0.166667h; Stage #2: With potassium iodide; sodium nitrite In water; acetonitrile at 0 - 20℃; |
- 723259-89-0
2-iodo-N-(quinolin-8-yl)benzamide
- 610-97-9
o-iodo-methyl-benzoic acid
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In methanol at 110℃; for 36h; Sealed tube; | 93% |
| Conditions | Yield |
|---|---|
| Stage #1: benzoic acid methyl ester With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; cadmium(II) chloride-N,N,N',N'-tetramethylethylenediamine In tetrahydrofuran; hexane at 0 - 20℃; Inert atmosphere; Stage #2: With iodine In tetrahydrofuran; hexane Inert atmosphere; chemoselective reaction; | 89% |
| Stage #1: benzoic acid methyl ester With (2,2,6,6-tetramethylpiperidido)2Ag(CN)Li2 In tetrahydrofuran at -40℃; for 2h; Stage #2: With iodine In tetrahydrofuran at 20℃; for 3h; Reagent/catalyst; chemoselective reaction; | 86% |
| With N-iodo-succinimide; silver hexafluoroantimonate; trifluorormethanesulfonic acid; nickel diacetate In 1,2-dichloro-ethane at 80℃; for 12h; regioselective reaction; | 77% |
| Stage #1: benzoic acid methyl ester With cadmium(II) chloride-N,N,N',N'-tetramethylethylenediamine; 2,2,6,6-tetramethylpiperidinyl-lithium In tetrahydrofuran; hexane at 20℃; for 2h; Inert atmosphere; Stage #2: With iodine In tetrahydrofuran; hexane Inert atmosphere; regioselective reaction; | 62% |
| With 2,2,6,6-tetramethylpiperidinyl-lithium; iodine; di-tert-butylzinc 1.) THF, RT, 2.) THF, RT; Yield given; Multistep reaction; |
- 353-42-4
boron trifluoride dimethyl etherate
- 88-67-5
2-Iodobenzoic acid
- 610-97-9
o-iodo-methyl-benzoic acid
| Conditions | Yield |
|---|---|
| at 120℃; for 4h; Reflux; | 89% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In dimethyl sulfoxide at 90℃; for 16h; Inert atmosphere; Green chemistry; | 88% |
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Specification
The IUPAC name of this product is methyl 2-iodobenzoate. With the CAS registry number 610-97-9, it is also named as Benzoic acid, 2-iodo-, methyl ester; AI3-11097; NSC 34638. The product's categories are aromatic esters, acids & esters, iodine compounds, carbonyl compounds and esters.
The Methyl 2-iodobenzoate is clear yellow liquid which is sensitive to light. This chemical must be stored in tightly sealed containers in a cool place. It is irritating to eyes, respiratory system and skin. So people should 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 Methyl 2-iodobenzoate is a starting material for the preparation of iodosobenzoate, useful oxidants (such as 2-Iodoxybenzoic acid) which performs the synthesis of carbonyl compounds from primary/secondary alcohols and unsaturated carbonyl compounds from carbonyl compounds.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 2.74; (5)ACD/BCF (pH 5.5): 70.9; (6)ACD/BCF (pH 7.4): 70.9; (7)ACD/KOC (pH 5.5): 735; (8)ACD/KOC (pH 7.4): 735; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 50.93 cm3; (14)Molar Volume: 149.3 cm3; (15)Polarizability: 20.19×10-24 cm3; (16)Surface Tension: 45.3 dyne/cm; (17)Enthalpy of Vaporization: 49.64 kJ/mol; (18)Vapour Pressure: 0.0134 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 261.949072; (21)MonoIsotopic Mass: 261.949072; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 11.
People can use the following data to convert to the molecule structure. SMILES: O=C(OC)c1ccccc1I; InChI: InChI=1/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3; InChIKey: BXXLTVBTDZXPTN-UHFFFAOYAN. Methyl 2-iodobenzoate has many suppliers, such as BenzChem Co., Ltd., Changzhou Ilhang Fine Chemical Co., Ltd. and Changzhou Xixialong International Co., Ltd..