GRADE & PURITY ≥98%(GC)

Synonyms

L-(+)-Mandelic Acid Benzyl Ester | D91489 | Benzyl (S)-(+)-mandelate | SCHEMBL5117818 | Benzyl (2S)-hydroxy(phenyl)acetate | Benzyl L-(+)-mandelato | JFKWZVQEMSKSBU-AWEZNQCLSA-N | AS-62666 | CCG-242601 | DTXSID601044499 | A868539 | bencil (2S)-2-hidroxi-2

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

L-(+)-Mandelic Acid Benzyl Ester | D91489 | Benzyl (S)-(+)-mandelate | SCHEMBL5117818 | Benzyl (2S)-hydroxy(phenyl)acetate | Benzyl L-(+)-mandelato | JFKWZVQEMSKSBU-AWEZNQCLSA-N | AS-62666 | CCG-242601 | DTXSID601044499 | A868539 | bencil (2S)-2-hidroxi-2

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488191017
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191017
• Sonrisas canónicas: C1=CC=C(C=C1)COC(=O)C(C2=CC=CC=C2)O
• IUPAC Name: benzyl (2S)-2-hydroxy-2-phenylacetate
• InChIKey: JFKWZVQEMSKSBU-AWEZNQCLSA-N
• INCHI: 1S/C15H14O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2/t14-/m0/s1
• Isómeros SMILES: C1=CC=C(C=C1)COC(=O)[C@H](C2=CC=CC=C2)O
• WGK Alemania: 3
• Peso molecular: 242.27
• Beilstein: 10(4)573
• Reaxy-Rn: 2379578
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2379578&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - 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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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]: 34° (C=1,CH3CN)
• Punto de fusión (°C): 104-107°C
• Peso molecular: 242.270 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 242.094 Da
• Monoisotopic Mass: 242.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 252.000
• 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