7-Bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxaldehyde - ≥96% , CAS No.852054-42-3

CAS: 852054-42-3 Cat. No.: B152174 Molecular Weight: 249.08

GRADE & PURITY ≥96%

Synonyms

DS-17037 | FT-0736063 | B5396 | BCP17569 | 7-Bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde | 5-bromo-3,4-ethylenedioxythiophene-2-carbaldehyde | 7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbaldehyde | AMY42152 | Z1269175252 | 7-bromo-2,3-dihy

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DS-17037 | FT-0736063 | B5396 | BCP17569 | 7-Bromo-2, 3-dihydrothieno[3, 4-b][1, 4]dioxine-5-carbaldehyde | 5-bromo-3, 4-ethylenedioxythiophene-2-carbaldehyde | 7-bromo-2H, 3H-thieno[3, 4-b][1, 4]dioxine-5-carbaldehyde | AMY42152 | Z1269175252 | 7-bromo-2, 3-dihy

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488197462
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197462
• Canonical Smiles: C1COC2=C(SC(=C2O1)C=O)Br
• IUPAC Name: 5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde
• InChIKey: YEKBJVHBVICUOZ-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrO3S/c8-7-6-5(4(3-9)12-7)10-1-2-11-6/h3H,1-2H2
• Isomeric SMILES: C1COC2=C(SC(=C2O1)C=O)Br
• Molecular Weight: 249.08
• Reaxy-Rn: 9997432
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9997432&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Aryl-aldehydes Para dioxins Aryl bromides Thiophenes Heteroaromatic compounds Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-aldehyde - Alkyl aryl ether - Para-dioxin - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiophene - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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): 147-152℃
• Molecular Weight: 249.080 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 247.914 Da
• Monoisotopic Mass: 247.914 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 189.000
• 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