n-Octyl 4,6-Dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate - ≥94% , CAS No.1160823-76-6

CAS: 1160823-76-6 Cat. No.: N159687 Molecular Weight: 472.23

GRADE & PURITY ≥94%

Synonyms

Octyl 4,6-dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylate | 4,6-Dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylic acid octyl ester | 4,6-Dibromo-3-fluorothieno[3,4-b]thiophene-2-carboxylic Acid n-Octyl Ester | MFCD19440962 | 3-cyclohexyl-1-[[5-(4-e

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Octyl 4, 6-dibromo-3-fluorothieno[3, 4-b]thiophene-2-carboxylate | 4, 6-Dibromo-3-fluorothieno[3, 4-b]thiophene-2-carboxylic acid octyl ester | 4, 6-Dibromo-3-fluorothieno[3, 4-b]thiophene-2-carboxylic Acid n-Octyl Ester | MFCD19440962 | 3-cyclohexyl-1-[[5-(4-e

Specifications & Purity

≥94%

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

≥94%

Names and Identifiers

• Pubchem Sid: 504771669
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771669
• Canonical Smiles: CCCCCCCCOC(=O)C1=C(C2=C(SC(=C2S1)Br)Br)F
• IUPAC Name: octyl 4,6-dibromo-3-fluorothieno[2,3-c]thiophene-2-carboxylate
• InChIKey: AXLMQOPQPUEOQD-UHFFFAOYSA-N
• INCHI: 1S/C15H17Br2FO2S2/c1-2-3-4-5-6-7-8-20-15(19)12-10(18)9-11(21-12)14(17)22-13(9)16/h2-8H2,1H3
• Isomeric SMILES: CCCCCCCCOC(=O)C1=C(C2=C(SC(=C2S1)Br)Br)F
• Molecular Weight: 472.23
• Reaxy-Rn: 19683097
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19683097&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: Aryl fluorides Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - Aryl bromide - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
• 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

• Melt Point(°C): 55 °C
• Molecular Weight: 472.200 g/mol
• XLogP3: 8.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 471.9 Da
• Monoisotopic Mass: 469.902 Da
• Topological Polar Surface Area: 82.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 375.000
• 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