3-Iodo-4-methylbenzyl alcohol

Base Information

• Chemical Name: 3-Iodo-4-methylbenzyl alcohol
• CAS No.: 165803-89-4
• Molecular Formula: C8H9IO
• Molecular Weight: 248.063
• Hs Code.: 2906299090
• European Community (EC) Number: 625-125-3
• DSSTox Substance ID: DTXSID50409084
• Nikkaji Number: J2.506.186A
• Wikidata: Q82214768
• Mol file: 165803-89-4.mol

Synonyms:3-Iodo-4-methylbenzyl alcohol;165803-89-4;(3-iodo-4-methylphenyl)methanol;Benzenemethanol, 3-iodo-4-methyl-;3-IODO-4-METHYLBENZYL ALCOHOL 97;(3-iodo-4-methyl-phenyl)-methanol;3-iodo-4-methyl-benzyl alcohol;SCHEMBL2208303;2-Iodo-4-hydroxymethyl toluene;DTXSID50409084;KOJVNDPZLOBKMK-UHFFFAOYSA-N;MFCD02683557;3-Iodo-4-methylbenzyl alcohol, 97%;AKOS015889307;CS-16423;CS-0097443;FT-0734050;D75885;EN300-212992;J-010229;Z1269159118

Chemical Property of 3-Iodo-4-methylbenzyl alcohol

Chemical Property:

• Vapor Pressure: 0.000399mmHg at 25°C
• Melting Point: 75-79oC(lit.)
• Boiling Point: 303.8oC at 760 mmHg
• PKA: 14.10±0.10(Predicted)
• Flash Point: 137.5oC
• PSA: 20.23000
• Density: 1.751g/cm3
• LogP: 2.09190
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 247.96981
• Heavy Atom Count: 10
• Complexity: 105

Purity/Quality:

97% ^*data from raw suppliers

3-Iodo-4-methylbenzylAlcohol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)CO)I

Technology Process of 3-Iodo-4-methylbenzyl alcohol

There total 2 articles about 3-Iodo-4-methylbenzyl 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: 95.0%

→ (3-iodo-4-methyl-phenyl)-methanol (165803-89-4)

Guidance literature:

With dimethylsulfide borane complex; In tetrahydrofuran; Reflux;

Reference yield:

2-iodo-3-methylbenzoic acid (108078-14-4) → (3-iodo-4-methyl-phenyl)-methanol (165803-89-4)

Guidance literature:

With borane; In tetrahydrofuran;

Reference yield: 89.0%

(3-iodo-4-methyl-phenyl)-methanol (165803-89-4) + bromoacetic acid tert-butyl ester (5292-43-3) → (3-iodo-4-methyl-benzyloxy)-acetic acid tert-butyl ester (631912-01-1)

Guidance literature:

In N,N-dimethyl-formamide;

upstream raw materials:

2-iodo-3-methylbenzoic acid

Downstream raw materials:

(3-iodo-4-methyl-benzyloxy)-acetic acid tert-butyl ester

C₁₁H₁₁IN₂

3-iodo-4-methylbenzaldehyde

[3-(methanesulfonyl)-4-methylphenyl]methanol

Refernces

• 1、 -. "2-(1,2,3-TRIAZOL-2-YL)BENZAMIDE AND 3-(1,2,3-TRIAZOL-2-YL)PICOLINAMIDE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS". Paragraph 0447; 0448. . Retrieved 2015/06/17.
• 2、 -. "HIV protease inhibitors". . . Retrieved 2008/06/13.