m-Phenylenediacetic acid

Base Information

• Chemical Name: m-Phenylenediacetic acid
• CAS No.: 19806-17-8
• Molecular Formula: C10H10O4
• Molecular Weight: 194.187
• Hs Code.: 29173990
• European Community (EC) Number: 243-332-3
• NSC Number: 75867
• UNII: ZQX9GRV3OO
• DSSTox Substance ID: DTXSID60173527
• Nikkaji Number: J3.786I
• Wikidata: Q83043589
• ChEMBL ID: CHEMBL1161933
• Mol file: 19806-17-8.mol

Synonyms:19806-17-8;1,3-Phenylenediacetic acid;2,2'-(1,3-Phenylene)diacetic acid;m-Phenylenediacetic acid;1,3-Benzenediacetic acid;m-Benzenediacetic acid;2-[3-(carboxymethyl)phenyl]acetic acid;1,3-Phenylenediaceticacid;ACETIC ACID, 2,2'-(m-PHENYLENE)DI-;ZQX9GRV3OO;EINECS 243-332-3;NSC 75867;BRN 2616749;1,3-Benzenediacetic acid (9CI);(3-carboxymethylphenyl)acetic acid;MFCD00004341;NSC-75867;1,3-Benzenediaceticacid;1,3-Benzoldiessigsaure;UNII-ZQX9GRV3OO;1,3-Benzenebisacetic acid;benzene-1,3-diacetic acid;WLN: QV1R C1VQ;1,3-phenylene diacetic acid;SCHEMBL70565;CHEMBL1161933;GDYYIJNDPMFMTB-UHFFFAOYSA-;DTXSID60173527;Acetic acid,2'-(m-phenylene)di-;1,3-Phenylenediacetic acid, 97%;3-(carboxymethyl)phenyl acetic acid;NSC75867;2,2'-(1,3-Phenylene)diaceticacid;(3-carboxymethyl-phenyl)-acetic acid;AKOS015891019;AB89860;2-[3-(carboxylatomethyl)phenyl]acetate;DS-14577;SY003522;A4342;AM20030281;CS-0199635;FT-0600418;P1064;EN300-101541;J-012790;Z1255442142

Chemical Property of m-Phenylenediacetic acid

Chemical Property:

• Appearance/Colour: white to light yellow fine crystalline powder
• Vapor Pressure: 2.08E-07mmHg at 25°C
• Melting Point: 175-177 °C
• Refractive Index: 1.5430 (estimate)
• Boiling Point: 401.6 °C at 760 mmHg
• PKA: 3.93±0.10(Predicted)
• Flash Point: 210.9 °C
• PSA: 74.60000
• Density: 1.345 g/cm³
• LogP: 0.94080
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Slightly soluble in water. Solublitiy in methanol is almost transparency.
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.05790880
• Heavy Atom Count: 14
• Complexity: 202

Purity/Quality:

98.0%Min ^*data from raw suppliers

2,2''-(1,3-Phenylene)diaceticAcid ^*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: C1=CC(=CC(=C1)CC(=O)O)CC(=O)O
• Uses: In order to establish defined biomacromolecular systems for mineralised tissue applications, type I collagen was functionalised with 1,3-phenylenediacetic acid (Ph) and investigated at the molecular, macroscopic and functional levels. The solvothermal reactions of 1,2-bis(imidazol-1?-yl)ethane (bime), 1,3-phenylenediacetic acid, 1,4-phenylenediacetic acid), 1,2-phenylenediacetic acid with different metal ions gave rise to four novel helical coordination polymers.

Technology Process of m-Phenylenediacetic acid

There total 12 articles about m-Phenylenediacetic 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: 92.0%

1,3-bis(cyanomethyl)benzene (626-22-2) → 1,3-benzenediacetic acid (19806-17-8)

Guidance literature:

With hydrogenchloride; water; at 100 ℃; for 19h;

DOI:10.1021/op200108k

Reference yield: 72.0%

carbon monoxide (201230-82-2) + 3-(chloromethyl)benzyl chloride (626-16-4) → 1,3-benzenediacetic acid (19806-17-8)

Guidance literature:

With methanol; potassium carbonate; dicobalt octacarbonyl; at 65 ℃; for 10h; under 760 Torr;

Reference yield: 69.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + 3-(chloromethyl)benzyl chloride (626-16-4) → dimethyl 2,2'-(1,3-phenylene)diacetate (36076-19-4) + 1,3-benzenediacetic acid (19806-17-8)

Guidance literature:

With sodium carbonate; dicobalt octacarbonyl; at 65 ℃; for 10h; under 760 Torr; Product distribution; Mechanism; also for allyl chloride; other inorganic bases, other temperature and time;

upstream raw materials:

ethyl 2-(3-acetylphenyl)acetate

1,3-bis(cyanomethyl)benzene

3-carboxymethylacetophenone

octane

Downstream raw materials:

2-(3-(2-ethoxy-2-oxoethyl)phenyl)acetic acid

[Co(3,5-bis(4-pyridyl)-1H-1,2,4-triazole)(1,3-phenylenediacetate)(H₂O)]n

[Co(4,4'-dipyridylamine)(1,3-phenylenediacetate)(H₂O)]

Refernces

• 1、 Li, Chenchen,Li, Ruoling,Zhang, Bing,Zhao, Pei,Zhao, Wanxiang. "Oxidation of Alkynyl Boronates to Carboxylic Acids, Esters, and Amides". . p. 10913 - 10917. Retrieved 2020/05/25.
• 2、 -. "acyl triazole derivative and its manufacturing method". Paragraph 0057. . Retrieved 2017/04/03.