3-Iodobenzyl alcohol

Base Information

• Chemical Name: 3-Iodobenzyl alcohol
• CAS No.: 57455-06-8
• Molecular Formula: C7H7IO
• Molecular Weight: 234.036
• Hs Code.: 29062990
• European Community (EC) Number: 260-744-9
• UNII: ASC64V76VR
• DSSTox Substance ID: DTXSID00206065
• Nikkaji Number: J69.040F
• Wikidata: Q27094279
• Metabolomics Workbench ID: 147864
• Mol file: 57455-06-8.mol

Synonyms:3-IODOBENZYL ALCOHOL;(3-Iodophenyl)methanol;57455-06-8;3-Iodobenzylalcohol;m-Iodobenzyl alcohol;Benzyl alcohol, m-iodo-;Benzenemethanol, 3-iodo-;3-IODO-BENZYL ALCOHOL;EINECS 260-744-9;BRN 3234821;ASC64V76VR;MFCD00004635;M-IODO BENZYLALCOHOL;IOB;(3-iodo-phenyl)-methanol;3-Iodobenzenemethanol;(3-iodophenyl)-methanol;UNII-ASC64V76VR;3-Iodobenzyl alcohol, 99%;3-Hydroxymethyl-1-iodobenzene;SCHEMBL132034;DTXSID00206065;CK2476;AKOS005068124;DB03339;PS-3898;LS-43057;SY049751;AM20040750;CS-0059266;FT-0615900;I0866;EN300-101025;A831445;J-512699;Q27094279

Chemical Property of 3-Iodobenzyl alcohol

Chemical Property:

• Appearance/Colour: Clear pale yellow to orange-red liquid
• Vapor Pressure: 0.00881mmHg at 25°C
• Refractive Index: n20/D 1.636(lit.)
• Boiling Point: 254.7 °C at 760 mmHg
• PKA: 14.09±0.10(Predicted)
• Flash Point: 129.8 °C
• PSA: 20.23000
• Density: 1.867 g/cm³
• LogP: 1.78350
• Sensitive.: Light Sensitive
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 233.95416
• Heavy Atom Count: 9
• Complexity: 85

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Iodobenzyl Alcohol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)I)CO
• Uses: 3-Iodobenzyl alcohol was used in the preparation of:6-(3-iodo-benzyloxy)-9H-purin-2-ylamine3-(1-methylethenyl)benzenemethanol3-ethenylbenzenemethanoldendritic iron(II) porphyrins

Technology Process of 3-Iodobenzyl alcohol

There total 27 articles about 3-Iodobenzyl alcohol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

(3-Bromophenyl)methanol (15852-73-0) → 3-iodobenzylalcohol (57455-06-8)

Guidance literature:

With copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane; sodium iodide; In 1,4-dioxane; dichloromethane; at 180 ℃; for 0.5h; under 9050.33 Torr; Flow reactor; Inert atmosphere;

DOI:10.1002/anie.201409595

Reference yield: 93.0%

3-Iodobenzoic acid (618-51-9) → 3-iodobenzylalcohol (57455-06-8)

Guidance literature:

With borane tetrahydrofuran; In tetrahydrofuran; at 25 ℃; for 20h;

DOI:10.1002/ejoc.200800185

Reference yield: 66.0%

methyl 3-iodo-benzoate (618-91-7) → 3-iodobenzylalcohol (57455-06-8)

Guidance literature:

With [RuCl₂(N-heterocyclic carbene)(bis[2-(diphenylphosphino)ethyl]amine)]; potassium tert-butylate; hydrogen; In tetrahydrofuran; 2-methyltetrahydrofuran; at 45 ℃; for 2.5h; under 3750.38 Torr; Autoclave;

DOI:10.1021/acs.oprd.0c00410

upstream raw materials:

m-iodobenzaldehyde

3-Iodobenzoic acid

Cyclohexanethiol

4-(4-Carboxy-butoxy)-benzoic acid 3-iodo-benzyl ester

Downstream raw materials:

1-(chloromethyl)-3-iodobenzene

(E)-1-(3-Hydroxymethyl-phenyl)-pent-1-en-3-one

1,1-Bis-(3-hydroxymethyl-phenyl)-pentan-3-one

(E)-1-(3-Hydroxymethyl-phenyl)-pent-1-en-3-ol

Refernces

• 1、 Shaalan, Youssef,Boulton, Lee,Jamieson, Craig. "Ruthenium-catalyzed ester reductions applied to pharmaceutical intermediates". supporting information. p. 2745 - 2751. Retrieved 2020/11/30.
• 2、 Wang, Lu,Jacobson, Orit,Avdic, Din,Rotstein, Benjamin H.,Weiss, Ido D.,Collier, Lee,Chen, Xiaoyuan,Vasdev, Neil,Liang, Steven H.. "Ortho-stabilized 18F-azido click agents and their application in PET imaging with single-stranded DNA aptamers". supporting information. p. 12777 - 12781. Retrieved 2015/10/28.