Dibenzothiophene-2-carboxaldehyde - ≥98% , CAS No.22099-23-6

CAS: 22099-23-6 Cat. No.: D155647 Molecular Weight: 212.27

GRADE & PURITY ≥98%

Synonyms

Z1509539328 | D4777 | InChI=1/C13H8OS/c14-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h1-8 | dibenzo[b,d]thiophene-2-carbaldehyde | XAA09923 | EN300-705910 | Dibenzothiophene-2-carboxaldehyde | 8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaene-4-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Z1509539328 | D4777 | InChI=1/C13H8OS/c14-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h1-8 | dibenzo[b, d]thiophene-2-carbaldehyde | XAA09923 | EN300-705910 | Dibenzothiophene-2-carboxaldehyde | 8-thiatricyclo[7.4.0.0?, ?]trideca-1(9), 2(7), 3, 5, 10, 12-hexaene-4-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190921
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190921
• Canonical Smiles: C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)C=O
• IUPAC Name: dibenzothiophene-2-carbaldehyde
• InChIKey: QFGXAEFJJINHAI-UHFFFAOYSA-N
• INCHI: 1S/C13H8OS/c14-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h1-8H
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)C=O
• Molecular Weight: 212.27
• Reaxy-Rn: 1343857
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1343857&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass Dibenzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: Dibenzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiophenes
• Alternative Parents: 1-benzothiophenes Aryl-aldehydes Benzenoids Thiophenes Heteroaromatic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiophene - 1-benzothiophene - Aryl-aldehyde - Benzenoid - Heteroaromatic compound - Thiophene - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzothiophenes. These are organic heterocyclic compounds with a structure containing a dibenzothiophene moiety, made up of two benzene rings fused to a central thiophene ring.
• 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: Air Sensitive
• Melt Point(°C): 107 °C
• Molecular Weight: 212.270 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 212.03 Da
• Monoisotopic Mass: 212.03 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• 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