(+)-Benzylmethylphenylsilylacetic Acid [for e.e. Determination by NMR] - ≥98%(T) , CAS No.95373-54-9

CAS: 95373-54-9 Cat. No.: B152788 Molecular Weight: 270.4 EC Number: 678-032-5

GRADE & PURITY ≥98%(T)

Synonyms

Acetic acid, 2-[methylphenyl(phenylmethyl)silyl]- | (-)-BENZYLMETHYLPHENYLSILYLACETICACID | (+)-Benzylmethylphenylsilylacetic Acid | B1720 | 2-(Benzyl(methyl)(phenyl)silyl)acetic acid | VDA34935 | (-)-Benzylmethylphenylsilylacetic Acid [for e.e. Determina

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Acetic acid, 2-[methylphenyl(phenylmethyl)silyl]- | (-)-BENZYLMETHYLPHENYLSILYLACETICACID | (+)-Benzylmethylphenylsilylacetic Acid | B1720 | 2-(Benzyl(methyl)(phenyl)silyl)acetic acid | VDA34935 | (-)-Benzylmethylphenylsilylacetic Acid [for e.e. Determina

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: C[Si](CC1=CC=CC=C1)(CC(=O)O)C2=CC=CC=C2
• IUPAC Name: 2-(benzyl-methyl-phenylsilyl)acetic acid
• InChIKey: JIPQZCPYHVQEIZ-UHFFFAOYSA-N
• INCHI: 1S/C16H18O2Si/c1-19(13-16(17)18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,17,18)
• Isomeric SMILES: C[Si](CC1=CC=CC=C1)(CC(=O)O)C2=CC=CC=C2
• Molecular Weight: 270.4
• Reaxy-Rn: 5541180
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5541180&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organometalloid compounds
      • Subclass Organosilicon compounds

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organometalloid compounds
• Subclass: Organosilicon compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkylarylsilanes
• Alternative Parents: Benzene and substituted derivatives Organic metalloid salts Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkylsilanes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkylarylsilane - Benzenoid - Monocyclic benzene moiety - Organic metalloid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alkylsilane - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkylarylsilanes. These are organosilicon compounds with the general formula R[Si]R' (R = alkyl, R' = aryl).
• 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

Chemical and Physical Properties

• Specific Rotation[α]: 7° (C=2,CHCl3)
• Melt Point(°C): 70 °C
• Molecular Weight: 270.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 270.108 Da
• Monoisotopic Mass: 270.108 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 293.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3