3-Hydroxyterphenyllin - ≥70% , CAS No.66163-76-6

CAS: 66163-76-6 Cat. No.: H1053170 Molecular Weight: 354.400

GRADE & PURITY ≥70%

Storage

Room temperature

Specifications

Specifications & Purity

≥70%

Storage

Room temperature

Purity

≥70%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC(=C(C=C3)O)O
• IUPAC Name: 4-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]benzene-1,2-diol
• InChIKey: YLSPFNUVVOKJDF-UHFFFAOYSA-N
• INCHI: 1S/C20H18O6/c1-25-17-10-14(11-3-6-13(21)7-4-11)20(26-2)19(24)18(17)12-5-8-15(22)16(23)9-12/h3-10,21-24H,1-2H3
• Molecular Weight: 354.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Terphenyls
• Intermediate Tree Nodes: Not available
• Direct Parent: P-terphenyls
• Alternative Parents: Biphenols Biphenyls and derivatives Methoxyphenols Dimethoxybenzenes Phenoxy compounds Catechols Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-terphenyl - Biphenol - Biphenyl - Methoxyphenol - Dimethoxybenzene - P-dimethoxybenzene - Anisole - Phenoxy compound - Catechol - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.
• External Descriptors: catechols - dimethoxybenzene - para-terphenyl

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

• Molecular Weight: 354.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 354.11 Da
• Monoisotopic Mass: 354.11 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 438.000
• 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