Diethyl 2-{[3-(bromomethyl)-2-thienyl]-methylene}malonate - ≥95% , CAS No.104085-30-5

CAS: 104085-30-5 Cat. No.: D351582 Molecular Weight: 347.23

GRADE & PURITY ≥95%

Synonyms

Diethyl {[3-(bromomethyl)thiophen-2-yl]methylidene}propanedioate | diethyl 2-{[3-(bromomethyl)-2-thienyl]methylene}malonate | Diethyl 2-{[3-(bromomethyl)-2-thienyl]-methylene}malonate | A800892 | diethyl 2-[[3-(bromomethyl)-2-thienyl]methylene]propanedioa

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Diethyl {[3-(bromomethyl)thiophen-2-yl]methylidene}propanedioate | diethyl 2-{[3-(bromomethyl)-2-thienyl]methylene}malonate | Diethyl 2-{[3-(bromomethyl)-2-thienyl]-methylene}malonate | A800892 | diethyl 2-[[3-(bromomethyl)-2-thienyl]methylene]propanedioa

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CC1=C(C=CS1)CBr)C(=O)OCC
• IUPAC Name: diethyl 2-[[3-(bromomethyl)thiophen-2-yl]methylidene]propanedioate
• InChIKey: ADBJZPBDGYLFRT-UHFFFAOYSA-N
• INCHI: 1S/C13H15BrO4S/c1-3-17-12(15)10(13(16)18-4-2)7-11-9(8-14)5-6-19-11/h5-7H,3-4,8H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=CC1=C(C=CS1)CBr)C(=O)OCC
• Molecular Weight: 347.23
• Reaxy-Rn: 3620189
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3620189&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Thiophenes Heteroaromatic compounds Enoate esters Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Heteroaromatic compound - Thiophene - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl bromide - Carbonyl group - Organooxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

• Molecular Weight: 347.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 345.987 Da
• Monoisotopic Mass: 345.987 Da
• Topological Polar Surface Area: 80.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 337.000
• 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