Methyl 4-(5-formylfuran-2-yl)benzoate - ≥98% , CAS No.53355-29-6

CAS: 53355-29-6 Cat. No.: M185038 Molecular Weight: 230.2

GRADE & PURITY ≥98%

Synonyms

AKOS000100210 | Methyl4-(5-formyl-2-furyl)benzoate | SCHEMBL4399339 | Y13577 | AB01317153-02 | 4-(5-Formyl-furan-2-yl)-benzoic acid methyl ester | EN300-01122 | DTXSID60366255 | methyl 4-(5-formylfuran-2-yl)benzoate | DS-16850 | methyl 4-(5-formyl-2-fury

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS000100210 | Methyl4-(5-formyl-2-furyl)benzoate | SCHEMBL4399339 | Y13577 | AB01317153-02 | 4-(5-Formyl-furan-2-yl)-benzoic acid methyl ester | EN300-01122 | DTXSID60366255 | methyl 4-(5-formylfuran-2-yl)benzoate | DS-16850 | methyl 4-(5-formyl-2-fury

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=O
• IUPAC Name: methyl 4-(5-formylfuran-2-yl)benzoate
• InChIKey: JHCPIIVQUDGETN-UHFFFAOYSA-N
• INCHI: 1S/C13H10O4/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-8H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=O
• Molecular Weight: 230.2
• Reaxy-Rn: 1377712
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1377712&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Aryl-aldehydes Methyl esters Heteroaromatic compounds Furans Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Aryl-aldehyde - Heteroaromatic compound - Furan - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Aldehyde - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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: 230.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 230.058 Da
• Monoisotopic Mass: 230.058 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 281.000
• 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