1-Thianthrenylboronic Acid (contains varying amounts of Anhydride) - ≥95% , CAS No.108847-76-3

CAS: 108847-76-3 Cat. No.: T120117 Peso molecular: 260.14 Beilstein Registry Number: 225524 Número EC: 681-311-4 PubChem CID: 2734382

GRADE & PURITY ≥95%

Synonyms

FZEWPLIHPXGNTB-UHFFFAOYSA-N | SCHEMBL911569 | AB01333774-02 | CU-00000000459-1 | BCP30693 | NCGC00340558-01 | T3706 | N11984 | AM20020192 | AB03327 | J-524901 | 1-Thianthrenylboronic acid | 1-Thianthreneboronic Acid | DS-15499 | SY062324 | Thianthrene-1-b

Storage

Room temperature

Shipped In

Normal

Descripción general

Reactant for:
Pd2+ and Cu2+ catalyzed oxidative cross-couplings
Preparation of biologically and pharmacologically active molecules
Suzuki-Miyaura cross-coupling reactions

Specifications

Sinónimos

FZEWPLIHPXGNTB-UHFFFAOYSA-N | SCHEMBL911569 | AB01333774-02 | CU-00000000459-1 | BCP30693 | NCGC00340558-01 | T3706 | N11984 | AM20020192 | AB03327 | J-524901 | 1-Thianthrenylboronic acid | 1-Thianthreneboronic Acid | DS-15499 | SY062324 | Thianthrene-1-b

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488192565
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192565
• Sonrisas canónicas: B(C1=C2C(=CC=C1)SC3=CC=CC=C3S2)(O)O
• IUPAC Name: thianthren-1-ylboronic acid
• InChIKey: FZEWPLIHPXGNTB-UHFFFAOYSA-N
• INCHI: 1S/C12H9BO2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7,14-15H
• Isómeros SMILES: B(C1=C2C(=CC=C1)SC3=CC=CC=C3S2)(O)O
• WGK Alemania: 3
• PubChem CID: 2734382
• Peso molecular: 260.14
• Beilstein: 225524

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodithiins
      • Subclass 1,4-benzodithiins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodithiins
• Subclass: 1,4-benzodithiins
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianthrenes
• Alternative Parents: Diarylthioethers Benzenoids Boronic acids Organic metalloid salts Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thianthrene - Diarylthioether - Aryl thioether - Benzenoid - Boronic acid - Boronic acid derivative - Organic metalloid salt - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organoboron compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thianthrenes. These are organic compounds containing a thianthrene moiety. Thianthrene is a tricyclic ring system that consists of two benzene rings fused to each other through a 1,4-dithiin 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

Propiedades químicas y físicas

• Punto de fusión (°C): 146-149°C
• Peso molecular: 260.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 260.014 Da
• Monoisotopic Mass: 260.014 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 277.000
• 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

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