Mandelic Acid

Base Information

• Chemical Name: Mandelic Acid
• CAS No.: 90-64-2
• Deprecated CAS: 15769-78-5,611-72-3,71036-61-8,611-72-3
• Molecular Formula: C₈H₈O₃
• Molecular Weight: 152.15
• Hs Code.: 29181990
• European Community (EC) Number: 202-007-6,210-277-1
• NSC Number: 7925
• UNII: NH496X0UJX
• DSSTox Substance ID: DTXSID6023234
• Nikkaji Number: J2.433.033H,J2.433.034F,J3.918G
• Wikipedia: Mandelic_acid
• Wikidata: Q412293
• NCI Thesaurus Code: C61822
• RXCUI: 29256
• Metabolomics Workbench ID: 143609
• ChEMBL ID: CHEMBL1609
• Mol file: 90-64-2.mol

Synonyms:mandelic acid;mandelic acid, (+-)-isomer;mandelic acid, (11)C-labeled;mandelic acid, (R)-isomer;mandelic acid, (S)-isomer;mandelic acid, calcium (2:1) salt;mandelic acid, monoammonium salt;mandelic acid, monocalcium salt;mandelic acid, monolithium salt;mandelic acid, monosodium salt;mandelic acid, monosodium salt, (R)-isomer;mandelic acid, monosodium salt, (S)-isomer

Chemical Property of Mandelic Acid

Chemical Property:

• Appearance/Colour: White crystallized powder
• Vapor Pressure: 0.01 Pa (50 °C)
• Melting Point: 119-121 °C(lit.)
• Refractive Index: 1.4810 (estimate)
• Boiling Point: 321.8 °C at 760 mmHg
• PKA: 3.85(at 25℃)
• Flash Point: 162.6 °C
• PSA: 57.53000
• Density: 1.30 g/cm³
• LogP: 0.80460
• Storage Temp.: Store below +30°C.
• Sensitive.: Light Sensitive
• Solubility.: 139g/l
• Water Solubility.: 150 g/L (20 ºC)
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047344113
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

99% ^*data from raw suppliers

DL-Mandelic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-22
• Safety Statements: 22-24/25-37/39-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: C1=CC=C(C=C1)C(C(=O)O)O
• Uses: Organic synthesis, medicine (urinary antiseptic). DL-Mandelic acid may be used as an analytical reference standard for the determination of DL-mandelic acid in:Human urine samples by high performance liquid chromatography (HPLC) equipped with ultraviolet (UV) detector.Rat urine samples by gas chromatography-mass spectrometry (GC-MS) with selected ion monitoring (SIM) detection.

Technology Process of Mandelic Acid

There total 258 articles about Mandelic 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: 75.0%

[bis(acetoxy)iodo]benzene (3240-34-4) + Ethyl 2-phenylethanoate (101-97-3) → MANDELIC ACID (611-71-2,611-72-3,17199-29-0,90-64-2)

Guidance literature:

With potassium hydroxide; In water; benzene;

DOI:10.1016/S0040-4039(01)90541-6

Reference yield: 75.0%

C17H18N2O5S (85515-89-5) → MANDELIC ACID (611-71-2,611-72-3,17199-29-0,90-64-2)

Guidance literature:

With copper dichloride; In methanol; water; for 20h; Heating;

Reference yield: 50.0%

[bis(acetoxy)iodo]benzene (3240-34-4) + benzeneacetic acid methyl ester (101-41-7) → MANDELIC ACID (611-71-2,611-72-3,17199-29-0,90-64-2)

Guidance literature:

With potassium hydroxide; In water; benzene;

DOI:10.1016/S0040-4039(01)90541-6

upstream raw materials:

2-(morpholin-4-yl)ethanethiol

2,2-dihydroxy-1-phenyl-ethanone

tetrachloromethane

1-Phenyl-2-propen-1-ol

Downstream raw materials:

2-methyl-5-phenyl-[1,3]dioxolan-4-one

mandelic acid-tetrahydrofurfuryl ester

2-hydroxy-2-phenyl-N-(pyridin-2-yl)acetamide

N-(5-methyl-[2]pyridyl)-mandelamide

Refernces

A short-step asymmetric synthesis of dehydrodiconiferyl alcohol via C-H insertion reaction

10.1055/s-0031-1290658

The research focuses on the asymmetric total synthesis of (–)-dehydrodiconiferyl alcohol (1), a biologically active neolignan with potential antioxidant, antitumor, and other pharmacological properties. The synthesis involves a rhodium-catalyzed intramolecular C–H insertion reaction, which is key for achieving the trans-disubstituted dihydrobenzofuran ring with high diastereoselectivity. The process starts from commercially available guaiacol and includes 13 steps, utilizing various reactants such as aryl bromide 4, ortho-arylmethyloxy aryldiazoacetates, and chiral auxiliaries derived from mandelic acid. The experiments involve several reactions, including condensation, diazotransfer, C–H insertion, Heck reaction, and reductive manipulations. Analytical techniques used to characterize the synthesized compound include optical rotation, infrared spectroscopy (IR), nuclear magnetic resonance (NMR), and high-resolution mass spectrometry (HRMS), ensuring that the final product is spectroscopically identical to a natural sample of (–)-dehydrodiconiferyl alcohol.

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