Sodium 4,4'-(propane-2,2-diyl)diphenolate - ≥95% , CAS No.2444-90-8

CAS: 2444-90-8 Cat. No.: S693635 分子式: C₁₅H₁₄Na₂O₂ 分子量: 272.25 EC番号: 219-488-3 PubChem CID: 17127

GRADE & PURITY ≥95%

Storage

Room temperature,Argon charged

Specifications

仕様と純度

≥95%

保管条件

Room temperature,Argon charged

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC(C)(C1=CC=C(C=C1)[O-])C2=CC=C(C=C2)[O-].[Na+].[Na+]
• IUPAC Name: disodium;4-[2-(4-oxidophenyl)propan-2-yl]phenolate
• InChIKey: WGMBWDBRVAKMOO-UHFFFAOYSA-L
• INCHI: 1S/C15H16O2.2Na/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;;/h3-10,16-17H,1-2H3;;/q;2*+1/p-2
• 異性体SMILES: CC(C)(C1=CC=C(C=C1)[O-])C2=CC=C(C=C2)[O-].[Na+].[Na+]
• PubChem CID: 17127
• 分子量: 272.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpropanes Phenoxides Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Phenylpropane - Phenoxide - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 272.250 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 272.079 Da
• Monoisotopic Mass: 272.079 Da
• Topological Polar Surface Area: 46.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 209.000
• 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: 3

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