Mandelate

Base Information

• Chemical Name: Mandelate
• CAS No.: 769-61-9
• Molecular Formula: C8H7O3-
• Molecular Weight: 151.142
• DSSTox Substance ID: DTXSID90998189
• Nikkaji Number: J2.393.752B
• Wikidata: Q27109865
• Mol file: 769-61-9.mol

Synonyms:mandelate;Mandelate ion;2-hydroxy-2-phenylacetate;hydroxy(phenyl)acetate;769-61-9;Benzeneacetic acid, alpha-hydroxy-, ion(1-)-;alpha-hydroxybenzeneacetate;(+/-)-mandelate;C8H7O3;CHEBI:25147;DTXSID90998189;IWYDHOAUDWTVEP-UHFFFAOYSA-M;C8-H7-O3;alpha-hydroxybenzeneacetic acid, ion(1-);Q27109865

Chemical Property of Mandelate

Chemical Property:

• Vapor Pressure: 0.00012mmHg at 25°C
• Boiling Point: 321.8°Cat760mmHg
• Flash Point: 162.6°C
• PSA: 60.36000
• Density: g/cm³
• LogP: -0.53010
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 151.039519081
• Heavy Atom Count: 11
• Complexity: 133

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(C(=O)[O-])O

Technology Process of Mandelate

There total 4 articles about Mandelate 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:

phenylethane 1,2-diol (93-56-1) → hydroxyphenylacetate (769-61-9)

Guidance literature:

With hydrogen; sodium hydroxide; In water; at 105 ℃; for 24h;

DOI:10.1021/acscatal.1c04354

Reference yield:

2,2-dihydroxy-1-phenyl-ethanone (1075-06-5) → hydroxyphenylacetate (769-61-9)

Guidance literature:

In water; Rate constant; pH 12; isotope labelling experiments;

DOI:10.1039/P29880001345

Reference yield:

PhCH(OH)C(O)SCD3 (922498-88-2) → trideuteromethanethiol (7175-74-8) + hydroxyphenylacetate (769-61-9)

Guidance literature:

With [(bpta)Zn(CH₃CN)2(H₂O)](ClO₄)2; water; In acetonitrile; at 56.34 ℃; for 288h; pH=9; Reagent/catalyst; Temperature; pH-value; Concentration; Kinetics; aq. buffer;

DOI:10.1021/ic902322h

upstream raw materials:

2,2-dihydroxy-1-phenyl-ethanone

PhCH(OH)C(O)SCD₃

phenylethane 1,2-diol

Downstream raw materials:

benzaldehyde

NO₂(C₆H₄)B(OH)(C₆H₅CH(O)(COO))^(1-)

Refernces

• 1、 Tresadern,Willis,Hillier,Watt. "Hydride shift in substituted phenyl glyoxals: Interpretation of experimental rate data using electronic structure and variational transition state theory calculations". . p. 3967 - 3972. Retrieved 2001.
• 2、 Danford, James J.,Arif, Atta M.,Berreau, Lisa M.. "Thioester hydrolysis promoted by a mononuclear zinc complex". experimental part. p. 778 - 780. Retrieved 2010/04/03.