5-tert-Butylisophthalic acid

Base Information

• Chemical Name: 5-tert-Butylisophthalic acid
• CAS No.: 2359-09-3
• Deprecated CAS: 339064-16-3
• Molecular Formula: C12H14O4
• Molecular Weight: 222.241
• Hs Code.: 29173990
• European Community (EC) Number: 219-100-2
• DSSTox Substance ID: DTXSID0062345
• Nikkaji Number: J208.167I
• Wikidata: Q81989981
• Mol file: 2359-09-3.mol

Synonyms:5-tert-Butylisophthalic acid;2359-09-3;5-(tert-Butyl)isophthalic acid;5-tert-butylbenzene-1,3-dicarboxylic acid;1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-;5-tert-Butyl-1,3-benzenedicarboxylic acid;5-tert Butyl isophthalic acid;5-t-butylisophthalic acid;5-t-butyl isophthalic acid;5-(tert-Butyl)isophthalicacid;SCHEMBL166878;5-tert-Butylisophthalic acid #;DTXSID0062345;Isophthalic acid, 5-tert-butyl-;5-tert-Butylisophthalic acid, 98%;EINECS 219-100-2;MFCD00067047;STK895714;AKOS000121460;AC-12325;AS-69211;5-tert-Butyl-1,3-benzene-dicarboxylic acid;B1380;CS-0204315;FT-0620782;EN300-21142;D88794;AE-562/43460179;Z104492876

Chemical Property of 5-tert-Butylisophthalic acid

Chemical Property:

• Appearance/Colour: white to very slightly yellow fine cryst. powder
• Vapor Pressure: 4.09E-07mmHg at 25°C
• Melting Point: >300 °C(lit.)
• Refractive Index: 1.559
• Boiling Point: 400 °C at 760 mmHg
• PKA: 3.63±0.10(Predicted)
• Flash Point: 209.8 °C
• PSA: 74.60000
• Density: 1.226 g/cm³
• LogP: 2.38050
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 268

Purity/Quality:

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

5-tert-Butylisophthalic Acid >99.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C(=O)O

Technology Process of 5-tert-Butylisophthalic acid

There total 14 articles about 5-tert-Butylisophthalic acid 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: 62.0%

5-tert-Butyl-m-xylene (98-19-1) → 5-t-butylisophthalic acid (2359-09-3)

Guidance literature:

With potassium permanganate; sodium carbonate; In water; tert-butyl alcohol; for 1h; Reflux;

DOI:10.1021/acs.joc.0c01887

Reference yield: 54.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + tert-butylbenzene (253185-03-4,253185-04-5) + carbon dioxide (124-38-9,18923-20-1) → 5-t-butylisophthalic acid (2359-09-3) + methyl 4-tert-butylbenzoate (26537-19-9) + dimethyl 5-(tert-butyl)isophthalate (16308-65-9) + methyl 3-(tert-butyl)benzoate (27330-57-0)

Guidance literature:

tert-butylbenzene; With n-butyllithium; potassium tert-butylate; In hexane; at 25 ℃; for 2h;

diazomethane; carbon dioxide; In diethyl ether;

DOI:10.1002/1099-0690(200111)2001:21<3985::AID-EJOC3985>3.0.CO;2-Y

Reference yield:

m-xylene (108-38-3,104809-90-7) → 5-t-butylisophthalic acid (2359-09-3)

Guidance literature:

Multi-step reaction with 2 steps

1: FeCl₃

2: potassium permanganate; aqueous pyridine

With pyridine; potassium permanganate; iron(III) chloride;

DOI:10.1021/ja01259a054

upstream raw materials:

tert-butylbenzene

n-heptane

n-pentylsodium

5-tert-Butyl-m-xylene

Downstream raw materials:

1,3-bis(hydroxymethyl)-5-tert-butylbenzene

5-tert-butylisophthaloyl dichloride

3-(tert-butyl)-5-(methoxycarbonyl)benzoic acid

dimethyl 5-(tert-butyl)isophthalate

Refernces

• 1、 -. "Inclusion complex containing epoxy resin composition for semiconductor encapsulation". . . Retrieved 2014/03/21.