Aluminum phenoxide - ≥99.9% metals basis , CAS No.15086-27-8

CAS: 15086-27-8 Cat. No.: A475074 Molecular Weight: 306.29 EC Number: 239-137-8

GRADE & PURITY ≥99.9% metals basis

Synonyms

aluminium phenoxide | EINECS 239-137-8 | OPSWAWSNPREEFQ-UHFFFAOYSA-K | Aluminium triphenolate | Phenol, aluminum salt (3:1) | aluminum phenolate | ALUMINUMPHENOXIDE | aluminum triphenoxide | aluminum;triphenoxide | DTXSID401015343 | Phenol, aluminum salt

Storage

Room temperature

Specifications

Synonyms

aluminium phenoxide | EINECS 239-137-8 | OPSWAWSNPREEFQ-UHFFFAOYSA-K | Aluminium triphenolate | Phenol, aluminum salt (3:1) | aluminum phenolate | ALUMINUMPHENOXIDE | aluminum triphenoxide | aluminum;triphenoxide | DTXSID401015343 | Phenol, aluminum salt

Specifications & Purity

≥99.9% metals basis

Storage

Room temperature

Purity

≥99.9% metals basis

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)[O-].C1=CC=C(C=C1)[O-].C1=CC=C(C=C1)[O-].[Al+3]
• IUPAC Name: aluminum;triphenoxide
• InChIKey: OPSWAWSNPREEFQ-UHFFFAOYSA-K
• INCHI: 1S/3C6H6O.Al/c3*7-6-4-2-1-3-5-6;/h3*1-5,7H;/q;;;+3/p-3
• Isomeric SMILES: C1=CC=C(C=C1)[O-].C1=CC=C(C=C1)[O-].C1=CC=C(C=C1)[O-].[Al+3]
• UN Number: 3261
• Molecular Weight: 306.29
• Reaxy-Rn: 3707955
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3707955&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxides
• Alternative Parents: Organooxygen compounds Organic oxides Organic aluminium salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Phenoxide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic aluminium salt - Organic salt - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxides. These are salts or analogous metal derivatives of phenols.
• 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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 156℃ (dec.) (lit.)
• Molecular Weight: 306.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 306.084 Da
• Monoisotopic Mass: 306.084 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 46.100
• 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: 4

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