Methyl (S)-(+)-mandelate - ≥98% , CAS No.21210-43-5

CAS: 21210-43-5 Cat. No.: M107988 Peso molecular: 166.17 Beilstein Registry Number: 2614741 Número EC: 619-548-2

GRADE & PURITY ≥98%

Synonyms

(+)-Methyl (S)-α-hydroxyphenylacetate | (+)-Methyl L-mandelate | (S)-(+)-^a-Hydroxyphenylacetic acid methyl ester | (S)-(+)-Mandelic acid methyl ester | L-(+)-Mandelic Acid Methyl Ester | (S)-(+)-alpha-Hydroxyphenylacetic acid methyl ester

Storage

Room temperature

Shipped In

Normal

Descripción general

application：

Methyl (S)-(+)-mandelate may be used in the preparation of (S)-(-)2-hydroxy-1,2,2-triphenylethyl acetate and (α′S)-α′-methoxycarbonylbenzyl (2S,4R)-(+)-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylate.

Specifications

Sinónimos

(+)-Methyl (S)-α-hydroxyphenylacetate | (+)-Methyl L-mandelate | (S)-(+)-^a-Hydroxyphenylacetic acid methyl ester | (S)-(+)-Mandelic acid methyl ester | L-(+)-Mandelic Acid Methyl Ester | (S)-(+)-alpha-Hydroxyphenylacetic acid methyl ester

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488190971
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190971
• Sonrisas canónicas: COC(=O)C(C1=CC=CC=C1)O
• IUPAC Name: methyl (2S)-2-hydroxy-2-phenylacetate
• InChIKey: ITATYELQCJRCCK-QMMMGPOBSA-N
• INCHI: 1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1
• Isómeros SMILES: COC(=O)[C@H](C1=CC=CC=C1)O
• WGK Alemania: 3
• Peso molecular: 166.17
• Beilstein: 2614741
• Reaxy-Rn: 2047558
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047558&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Methyl esters Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Methyl ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Rotación específica [α]: 140 ° (C=1, MeOH)
• Punto de ebullición (°C): 138 °C/16 mmHg
• Punto de fusión (°C): 56-58°C
• Peso molecular: 166.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1