Resorcinol-¹³C₆ - ≥98 atom% D,≥95% , CAS No.953390-31-3

CAS: 953390-31-3 Cat. No.: R345448 Formula: ¹³C₆H₆O₂ Molecular Weight: 116.07 PubChem CID: 11994988

GRADE & PURITY ≥98 atom% D,≥95%

Synonyms

Resorcinol-13C6 | DTXSID50475481 | AKOS030243263 | (1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-diol | m-Dihydroxybenzene-¹³C₆ | m-Benzenediol-¹³C₆ | m-Phenylenediol-¹³C₆ | m-Hydroxyphenol-¹³C₆ | m-Hydroquinone-¹³C₆ | 3-Hydroxyphenol-¹³C₆ | 1,3-Dihydroxyb

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Resorcinol-13C6 | DTXSID50475481 | AKOS030243263 | (1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-diol | m-Dihydroxybenzene-¹³C₆ | m-Benzenediol-¹³C₆ | m-Phenylenediol-¹³C₆ | m-Hydroxyphenol-¹³C₆ | m-Hydroquinone-¹³C₆ | 3-Hydroxyphenol-¹³C₆ | 1,3-Dihydroxyb

Specifications & Purity

≥98 atom% D,≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98 atom% D,≥95%

Names and Identifiers

• Pubchem Sid: 528776270
• Canonical Smiles: C1=CC(=CC(=C1)O)O
• IUPAC Name: (1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-diol
• InChIKey: GHMLBKRAJCXXBS-IDEBNGHGSA-N
• INCHI: 1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H/i1+1,2+1,3+1,4+1,5+1,6+1
• Isomeric SMILES: [13CH]1=[13CH][13C](=[13CH][13C](=[13CH]1)O)O
• PubChem CID: 11994988
• Molecular Weight: 116.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• 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

• Solubility: Soluble in Chloroform, Dichloromethane, Ethyl Ether and Methanol
• Molecular Weight: 116.067 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 116.057 Da
• Monoisotopic Mass: 116.057 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 64.900
• Isotope Atom Count: 6
• 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