4-Carboxyphenylacetic acid

Base Information

• Chemical Name: 4-Carboxyphenylacetic acid
• CAS No.: 501-89-3
• Molecular Formula: C9H8O4
• Molecular Weight: 180.16
• Hs Code.: 29173990
• European Community (EC) Number: 920-569-7,638-843-7
• NSC Number: 2109
• DSSTox Substance ID: DTXSID50277381
• Nikkaji Number: J11.800A
• Wikidata: Q72515663
• Mol file: 501-89-3.mol

Synonyms:4-CARBOXYPHENYLACETIC ACID;501-89-3;4-(carboxymethyl)benzoic acid;4-Carboxymethylbenzoic acid;benzeneacetic acid, 4-carboxy-;4-Carboxyphenylaceticacid;MFCD01074834;4-Carboxybenzeneacetic acid;Homoterephthalsaure;NSC2109;4-carboxymethyl-benzoic acid;SCHEMBL276932;AMY606;DTXSID50277381;NSC-2109;(4-CARBOXYPHENYL)ACETIC ACID;BBL103642;CL8788;STL557452;AKOS006275297;CS-W002735;SY020973;C3530;FT-0617961;A828000;J-650294;F2147-0688

Chemical Property of 4-Carboxyphenylacetic acid

Chemical Property:

• Vapor Pressure: 3.34E-07mmHg at 25°C
• Melting Point: 234-236 °C(Solv: water (7732-18-5))
• Refractive Index: 1.6
• Boiling Point: 402.5 °C at 760 mmHg
• PKA: 4.07±0.10(Predicted)
• Flash Point: 211.4 °C
• PSA: 74.60000
• Density: 1.392 g/cm³
• LogP: 1.01190
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 180.04225873
• Heavy Atom Count: 13
• Complexity: 204

Purity/Quality:

99% ^*data from raw suppliers

4-Carboxyphenylaceticacid ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC(=O)O)C(=O)O

Technology Process of 4-Carboxyphenylacetic acid

There total 36 articles about 4-Carboxyphenylacetic 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: 94.0%

methyl 4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)benzoate (512787-38-1) → 4-(carboxymethyl)benzoic acid (501-89-3)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; for 24h; Heating;

DOI:10.1016/S0040-4020(02)01324-8

Reference yield: 90.0%

4-(cyanomethyl)benzoic acid (50685-26-2) → 4-(carboxymethyl)benzoic acid (501-89-3)

Guidance literature:

With sulfuric acid; for 6h; Heating;

DOI:10.1021/jm950553y

Reference yield: 87.0%

methyl 4-(cyanomethyl)benzoate (76469-88-0) → 4-(carboxymethyl)benzoic acid (501-89-3)

Guidance literature:

With sulfuric acid; In water; at 5 ℃;

DOI:10.1002/1099-0690(200203)2002:6<1037::AID-EJOC1037>3.0.CO;2-4

upstream raw materials:

(4-isopropylphenyl)acetonitrile

4-acetyl-phenylacetic acid

4-(cyanomethyl)benzonitrile

(4-isopropylphenyl)acetic acid

Downstream raw materials:

methyl 4-(2-methoxy-2-oxoethyl)benzoate

4-(methoxycarbonylmethyl)benzoic acid

4-[(E)-2-(4-Hydroxy-3,5-dimethyl-phenyl)-vinyl]-benzoic acid

ethyl 2-(4-(ethoxycarbonyl)phenyl)acetate

Refernces

• 1、 Saraswati, A. Prasanth,Relitti, Nicola,Brindisi, Margherita,Osko, Jeremy D.,Chemi, Giulia,Federico, Stefano,Grillo, Alessandro,Brogi, Simone,McCabe, Niamh H.,Turkington, Richard C.,Ibrahim, Ola,O'Sullivan, Jeffrey,Lamponi, Stefania,Ghanim, Magda,Kelly, Vincent P.,Zisterer, Daniela,Amet, Rebecca,Hannon Barroeta, Patricia,Vanni, Francesca,Ulivieri, Cristina,Herp, Daniel,Sarno, Federica,Di Costanzo, Antonella,Saccoccia, Fulvio,Ruberti, Giovina,Jung, Manfred,Altucci, Lucia,Gemma, Sandra,Butini, Stefania,Christianson, David W.,Campiani, Giuseppe. "Spiroindoline-Capped Selective HDAC6 Inhibitors: Design, Synthesis, Structural Analysis, and Biological Evaluation". supporting information. p. 2268 - 2276. Retrieved 2020/12/17.
• 2、 -. "Synthetic method of fatty acid containing nitrogen heterocycle". Paragraph 0042. . Retrieved 2018/07/30.