Catechol-d4 - ≥98 atom% D,≥98%(CP) , CAS No.103963-58-2

CAS: 103963-58-2 Cat. No.: C347165 Molecular Weight: 114.14 EC Number: 808-425-0

GRADE & PURITY ≥98 atom% D,≥98%(CP)

Synonyms

1,2-Benzene-3,4,5,6-d4-diol | 1,2-Benzenediol-d4 | Pyrocatechol-d4 | 1,2-Dihydroxybenzene-d4 | 2-Hydroxyphenol-d4 | Oxyphenic Acid-d4 | Phthalhydroquinone-d4 | Pyrocatechin-d4 | o-Benzenediol-d4 | oDihydroxybenzene-d4 | o-Dioxybenzene-d4 | o-Hydroquinone-

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

1, 2-Benzene-3, 4, 5, 6-d4-diol | 1, 2-Benzenediol-d4 | Pyrocatechol-d4 | 1, 2-Dihydroxybenzene-d4 | 2-Hydroxyphenol-d4 | Oxyphenic Acid-d4 | Phthalhydroquinone-d4 | Pyrocatechin-d4 | o-Benzenediol-d4 | oDihydroxybenzene-d4 | o-Dioxybenzene-d4 | o-Hydroquinone-

Specifications & Purity

≥98 atom% D, ≥98%(CP)

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥98 atom% D, ≥98%(CP)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)O)O
• IUPAC Name: 3,4,5,6-tetradeuteriobenzene-1,2-diol
• InChIKey: YCIMNLLNPGFGHC-RHQRLBAQSA-N
• INCHI: 1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/i1D,2D,3D,4D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])O)O)[2H])[2H]
• Alternate CAS: 120-80-9（unlabelled）
• Molecular Weight: 114.14
• Reaxy-Rn: 471401
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471401&ln=

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: Catechols
• 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: Catechol - 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 catechols. These are compounds containing a 1,2-benzenediol moiety.
• 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

• Sensitivity: light sensitive
• Melt Point(°C): 101-105° C
• Molecular Weight: 114.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.062 Da
• Monoisotopic Mass: 114.062 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 62.900
• Isotope Atom Count: 4
• 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