Methyl Diphenylacetate - ≥98%(GC) , CAS No.3469-00-9

CAS: 3469-00-9 Cat. No.: M157800 Peso molecular: 226.28 Beilstein Registry Number: 9(4)2493

GRADE & PURITY ≥98%(GC)

Synonyms

SR-01000195348-1 | InChI=1/C15H14O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H | Diphenylacetic acid, methyl ester | (C6H5)2CHCOOCH3 | 1,1,1,3,3,3-hexafluoro-N-[2,2,2-trifluoro-1-(trifluoromethyl)-1-[[2,2,2-trifluoro-1-(trifluoromethyl)

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

SR-01000195348-1 | InChI=1/C15H14O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11, 14H, 1H | Diphenylacetic acid, methyl ester | (C6H5)2CHCOOCH3 | 1, 1, 1, 3, 3, 3-hexafluoro-N-[2, 2, 2-trifluoro-1-(trifluoromethyl)-1-[[2, 2, 2-trifluoro-1-(trifluoromethyl)

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488185360
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185360
• Sonrisas canónicas: COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
• IUPAC Name: methyl 2,2-diphenylacetate
• InChIKey: AORIUCNKPVHMTN-UHFFFAOYSA-N
• INCHI: 1S/C15H14O2/c1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3
• Isómeros SMILES: COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
• WGK Alemania: 3
• Peso molecular: 226.28
• Beilstein: 9(4)2493
• Reaxy-Rn: 2051422
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2051422&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Solubilidad: Soluble in methanol.
• Punto de fusión (°C): 57-61°C
• Peso molecular: 226.270 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 226.099 Da
• Monoisotopic Mass: 226.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 219.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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