4-Isopropylresorcinol

Base Information

• Chemical Name: 4-Isopropylresorcinol
• CAS No.: 23504-03-2
• Molecular Formula: C9H12O2
• Molecular Weight: 152.193
• Hs Code.: 2907299090
• European Community (EC) Number: 245-703-5
• DSSTox Substance ID: DTXSID40178070
• Nikkaji Number: J228.984I
• Wikidata: Q72486298
• Mol file: 23504-03-2.mol

Synonyms:4-isopropylbenzene-1,3-diol;4-Isopropylresorcinol;23504-03-2;4-propan-2-ylbenzene-1,3-diol;1,3-Benzenediol, 4-(1-methylethyl)-;4-(1-methylethyl)-1,3-Benzenediol;MFCD05663778;4-(propan-2-yl)benzene-1,3-diol;EINECS 245-703-5;4-isopropyl-1,3-benzenediol;SCHEMBL383417;4-isopropyl-benzene-1,3-diol;DTXSID40178070;AMY23274;AKOS006292972;AC-23024;DS-16241;SY059257;BB 0261930;CS-0154304;FT-0689860;EN300-188622;J-515606

Chemical Property of 4-Isopropylresorcinol

Chemical Property:

• Appearance/Colour: Off white or white powder
• Vapor Pressure: 0.00257mmHg at 25°C
• Melting Point: 105 °C
• Refractive Index: 1.561
• Boiling Point: 278.1 °C at 760 mmHg
• PKA: 10.03±0.18(Predicted)
• Flash Point: 133.8 °C
• PSA: 40.46000
• Density: 1.116 g/cm³
• LogP: 2.22120
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 152.083729621
• Heavy Atom Count: 11
• Complexity: 123

Purity/Quality:

4-Isopropylbenzene-1,3-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=C(C=C(C=C1)O)O
• Uses: 4-Isopropylbenzene-1,3-diol acts as a reagent in the synthesis of 3,5-disubstituted-4-alkynylisoxozales as HSP90 inhibitors against various human cancer cell lines.

Technology Process of 4-Isopropylresorcinol

There total 13 articles about 4-Isopropylresorcinol 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: 98.0%

(((4-(prop-1-en-2-yl)-1,3-phenylene)bis(oxy))bis(methylene))dibenzene (747414-16-0) → 2,4-dihydroxy-1-isopropylbenzene (23504-03-2)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; at 20 ℃; for 18h; Inert atmosphere;

DOI:10.1016/j.bmcl.2018.10.035

Reference yield: 59.0%

1-isopropyl-2,4-dimethyloxybenzene (7051-14-1) → 2,4-dihydroxy-1-isopropylbenzene (23504-03-2)

Guidance literature:

With boron tribromide; In dichloromethane; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1039/c9cc04550c

Reference yield:

C16H16O2 (1360813-23-5) → 2,4-dihydroxy-1-isopropylbenzene (23504-03-2)

Guidance literature:

With ammonium formate; palladium on activated charcoal; In ethanol; at 55 ℃; for 0.5h;

upstream raw materials:

2,4-dimethoxy-1-(prop-1-en-2-yl)benzene

isopropyl alcohol

recorcinol

2',4'-dimethoxyacetophenone

Downstream raw materials:

1-(2,4-Dihydroxy-5-isopropyl-phenyl)-2,2,2-trifluoro-ethanone

2,4-dihydroxy-5-isopropylbenzenecarbodithioic acid

1-(2,4-dihydroxy-5-isopropylphenyl)ethan-1-one

Refernces

• 1、 Sadamitsu, Yuta,Okumura, Akira,Saito, Kodai,Yamada, Tohru. "Kolbe-Schmitt type reaction under ambient conditions mediated by an organic base". . p. 9837 - 9840. Retrieved 2019/08/20.
• 2、 -. "Synthesis method of 4-isopropylresorcinol". . . Retrieved 2018/04/01.