2,7-Di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid

Base Information

• Chemical Name: 2,7-Di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid
• CAS No.: 130525-39-2
• Molecular Formula: C25H30 O5
• Molecular Weight: 410.51
• DSSTox Substance ID: DTXSID60391148
• Nikkaji Number: J935.812I
• Wikidata: Q82188409
• Mol file: 130525-39-2.mol

Synonyms:130525-39-2;2,7-Di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid;2,7-DI-TERT-BUTYL-9,9-DIMETHYL-4,5-XANTHENEDICARBOXYLIC ACID;2,7-ditert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid;2,7-Di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-dicarboxylic acid;SCHEMBL504056;DTXSID60391148;VJSNHUACDSJJCU-UHFFFAOYSA-N;AKOS015893973;FT-0643131;J-005820;2,7-di-t-butyl-9,9-dimethyl-4,5-xanthenedicarboxylic acid;2,7-Di-tert-butyl-9,9-dimethyl-4,5-xanth enedicarboxylic acid,98%;2,7-DI-TERT-BUTYL-9,9-DIMETHYL-4,5-XANTHENEDICARBOXYLICACID;2,7-Di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid, 98%;InChI=1/C25H30O5/c1-23(2,3)13-9-15(21(26)27)19-17(11-13)25(7,8)18-12-14(24(4,5)6)10-16(22(28)29)20(18)30-19/h9-12H,1-8H3,(H,26,27)(H,28,29

Chemical Property of 2,7-Di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid

Chemical Property:

• Vapor Pressure: 2.29E-11mmHg at 25°C
• Melting Point: 307-309 °C
• Refractive Index: 1.565
• Boiling Point: 513.4°C at 760 mmHg
• PKA: 3.19±0.40(Predicted)
• Flash Point: 167.2°C
• PSA: 83.83000
• Density: 1.159g/cm³
• LogP: 6.10960
• XLogP3: 6.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 410.20932405
• Heavy Atom Count: 30
• Complexity: 627

Purity/Quality:

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

2,7-Di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid 98% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C2=CC(=CC(=C2OC3=C(C=C(C=C31)C(C)(C)C)C(=O)O)C(=O)O)C(C)(C)C)C
• Uses: 2,7-Di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid may be used in the synthesis of 2,7-di-tert-butyl-9,9-dimethyl-4,5-bis(4-tritylanilinocarbon-yl)-9H-xanthene methanol trisolvate monohydrate.

Technology Process of 2,7-Di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic acid

There total 5 articles about 2,7-Di-tert-butyl-9,9-dimethylxanthene-4,5-dicarboxylic 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: 83.0%

carbon dioxide (124-38-9,18923-20-1) + 4,5-dibromo-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene (130525-43-8) → 2,7-di-t-butyl-9,9-dimethyl-4,5-xanthenedicarboxylic acid (130525-39-2)

Guidance literature:

4,5-dibromo-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene; With n-butyllithium; In tetrahydrofuran; hexane;

carbon dioxide; With hydrogenchloride; In tetrahydrofuran; hexane;

DOI:10.1021/jo0490548

Reference yield:

9,9-dimethylxanthene (19814-75-6) → 2,7-di-t-butyl-9,9-dimethyl-4,5-xanthenedicarboxylic acid (130525-39-2)

Guidance literature:

Multi-step reaction with 4 steps

1: 58 percent / FeCl₃ / CH₂Cl₂ / 1.) from 0 deg C to RT, 3 h, 2.) 15 h

2: bromine / CCl₄ / 1.) from 0 deg C to RT, 3 h, 2.) 23 h

3: Fe, bromine / CCl₄ / 26 h / Ambient temperature

4: 1.) n-BuLi / 1.) THF, hexane, -78 deg C, 30 min, 2.) from -78 deg C to RT

With n-butyllithium; bromine; iron(III) chloride; iron; In tetrachloromethane; dichloromethane;

DOI:10.1021/ja00180a038

Reference yield:

2,7-bis(1,1-dimethylethyl)-9,9-dimethylxanthene (130525-41-6) → 2,7-di-t-butyl-9,9-dimethyl-4,5-xanthenedicarboxylic acid (130525-39-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 61 percent / Br₂; Fe / CHCl₃ / 20 °C

2.1: n-BuLi / hexane; tetrahydrofuran

2.2: 83 percent / hydrochloric acid / hexane; tetrahydrofuran

With n-butyllithium; bromine; iron; In tetrahydrofuran; hexane; chloroform;

DOI:10.1021/jo0490548

upstream raw materials:

carbon dioxide

4,5-dibromo-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene

2,7-bis(1,1-dimethylethyl)-9,9-dimethylxanthene

9,9-dimethylxanthene

Downstream raw materials:

2,7-di-tert-butyl-9,9-dimethyl-4,5-xanthenediylbiscarbamic acid dibenzyl ester

2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-dicarboxylic acid bis-[(1-hydroxymethyl-2-phenyl-ethyl)-amide]

2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-dicarboxylic acid bis-[(2-hydroxy-1-phenyl-ethyl)-amide]

N-(2,7-di-tert-butyl-9,9-dimethyl-5-phenylazo-9H-xanthen-4-yl)-N',N'-diethyl-terephthalamide