Dimethyl 4-hydroxyisophthalate

Base Information

• Chemical Name: Dimethyl 4-hydroxyisophthalate
• CAS No.: 5985-24-0
• Molecular Formula: C10H10O5
• Molecular Weight: 210.186
• Hs Code.: 2918230000
• European Community (EC) Number: 227-803-0
• NSC Number: 109108
• UNII: M57C256V9R
• DSSTox Substance ID: DTXSID7064075
• Nikkaji Number: J223.926D
• Wikidata: Q27283504
• Mol file: 5985-24-0.mol

Synonyms:Dimethyl 4-hydroxyisophthalate;5985-24-0;4-Hydroxyisophthalic acid dimethyl ester;4-Hydroxy-isophthalic acid dimethyl ester;1,3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester;dimethyl 4-hydroxybenzene-1,3-dicarboxylate;UNII-M57C256V9R;Dimetghyl 4-Hydroxyisophthalate;Isophthalic acid, 4-hydroxy-, dimethyl ester;M57C256V9R;EINECS 227-803-0;NSC 109108;NSC-109108;1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl ester;Dimethyl-4-hydroxyisophthalate;SCHEMBL403210;dimethyl 4-hydroxy-isophthalate;DTXSID7064075;1, 4-hydroxy-, dimethyl ester;CHEBI:194259;HMS1756H16;CS-M1088;MFCD00152444;NSC109108;s4985;AKOS001039205;CCG-266647;4-Hydroxy isophthalic acid dimethyl ester;AC-13981;DS-16453;HY-76633;D3562;FT-0600259;O11727;4-Hydroxy-1,3-benzenedioic acid, dimethyl ester;A832504;METHYL SALICYLATE IMPURITY E [EP IMPURITY];A1-00601;4-Hydroxy-1,3-benzenedicarboxylic acid dimethyl ester;4-HYDROXYISOPHTHALIC ACID DIMETHYL ESTER [MI];Q27283504;Z56939167

Chemical Property of Dimethyl 4-hydroxyisophthalate

Chemical Property:

• Vapor Pressure: 0.000472mmHg at 25°C
• Melting Point: 97 °C
• Refractive Index: 1.544
• Boiling Point: 304.9 °C at 760 mmHg
• PKA: 8.15±0.18(Predicted)
• Flash Point: 117 °C
• PSA: 72.83000
• Density: 1.284 g/cm³
• LogP: 0.96540
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Acetonitrile (Slightly), Chloroform (Slightly)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 210.05282342
• Heavy Atom Count: 15
• Complexity: 250

Purity/Quality:

99% ^*data from raw suppliers

4-Hydroxy-isophthalicAcidDimethylEster ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=C(C=C1)O)C(=O)OC
• Uses: 4-Hydroxy-isophthalic Acid Dimethyl Ester (cas# 5985-24-0) is a compound useful in organic synthesis.

Technology Process of Dimethyl 4-hydroxyisophthalate

There total 23 articles about Dimethyl 4-hydroxyisophthalate 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: 94.0%

3-hydroxy-6-oxocyclo-4-ene-1,3-dicarboxylic acid dimethyl ester → dimethyl 4-hydroxyisophthalate (5985-24-0)

Guidance literature:

With boron trifluoride diethyl etherate;

DOI:10.1016/0040-4039(96)00440-6

Reference yield: 92.0%

methanol (67-56-1) + 4-hydroxyisophthalic acid (636-46-4) → dimethyl 4-hydroxyisophthalate (5985-24-0)

Guidance literature:

With thionyl chloride; at 0 - 20 ℃; for 6.5h; Reflux;

Reference yield: 49.0%

methyl 2-methoxymethylene-3-oxobutanoate (71043-33-9,71043-34-0,58700-99-5) → dimethyl 4-hydroxyisophthalate (5985-24-0)

Guidance literature:

With potassium tert-butylate; In toluene; for 3h; Ambient temperature;

DOI:10.1002/jlac.198419840910

upstream raw materials:

diazomethane

4-hydroxyisophthalic acid

methanol

methyl 2-methoxymethylene-3-oxobutanoate

Downstream raw materials:

N-butyl-4-hydroxy-isophthalamic acid methyl ester

4-hydroxy-isophthalic acid bis-butylamide

dimethyl 4-trifluoromethanesulfonyl-oxy-1,3-benzenedicarboxylate

3-bromo-2-hydroxy-5-(methoxycarbonyl)benzoic acid

Refernces

• 1、 -. "BENZOFURAN DERIVATIVES AND THEIR USE AS BROMODOMAIN INHIBITORS". Page/Page column 42. . Retrieved 2019/04/27.
• 2、 Krogsgaard-Larsen, Niels,Delgar, Claudia G.,Koch, Karina,Brown, Patricia M. G. E.,M?ller, Charlotte,Han, Liwei,Huynh, Tri H. V.,Hansen, Stinne W.,Nielsen, Birgitte,Bowie, Derek,Pickering, Darryl S.,Kastrup, Jette Sandholm,Frydenvang, Karla,Bunch, Lennart. "Design and Synthesis of a Series of l-trans-4-Substituted Prolines as Selective Antagonists for the Ionotropic Glutamate Receptors Including Functional and X-ray Crystallographic Studies of New Subtype Selective Kainic Acid Receptor Subtype 1 (GluK1) Antagonist (2S,4R)-4-(2-Carboxyphenoxy)pyrrolidine-2-carboxylic Acid". . p. 441 - 457. Retrieved 2017/04/26.