[1，1'-Biphenyl]-3，3'，4，4'-tetraol - ≥97% , CAS No.3598-30-9

CAS: 3598-30-9 Cat. No.: B768751 Molecular Weight: 218.2 PubChem CID: 97579

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C2=CC(=C(C=C2)O)O)O)O
• IUPAC Name: 4-(3,4-dihydroxyphenyl)benzene-1,2-diol
• InChIKey: MZEFNGQKJROKHS-UHFFFAOYSA-N
• INCHI: 1S/C12H10O4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6,13-16H
• Isomeric SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)O)O)O)O
• PubChem CID: 97579
• Molecular Weight: 218.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenols
• Alternative Parents: Biphenyls and derivatives Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenol - Biphenyl - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.
• 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

• Molecular Weight: 218.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 218.058 Da
• Monoisotopic Mass: 218.058 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 16
• 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: 1