2-Methyl-5-phenylfuran-3-carbonyl chloride - ≥95% , CAS No.175276-57-0

CAS: 175276-57-0 Cat. No.: M300039 Molecular Weight: 220.66

GRADE & PURITY ≥95%

Synonyms

2-methyl-5-phenylfuran-3-carbonyl chloride|175276-57-0|2-Methyl-5-phenyl furan-3-carbonyl chloride|2-methyl-5-phenyl-furan-3-carbonyl chloride|SCHEMBL899098|DTXSID40380070|PHENAZOPYRIDINEHYDROCHLORIDE|UJABSZITRMATFL-UHFFFAOYSA-N|MFCD00221071|2-Methyl-5-ph

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-methyl-5-phenylfuran-3-carbonyl chloride | 175276-57-0 | 2-Methyl-5-phenyl furan-3-carbonyl chloride | 2-methyl-5-phenyl-furan-3-carbonyl chloride | SCHEMBL899098 | DTXSID40380070 | PHENAZOPYRIDINEHYDROCHLORIDE | UJABSZITRMATFL-UHFFFAOYSA-N | MFCD00221071 | 2-Methyl-5-ph

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(O1)C2=CC=CC=C2)C(=O)Cl
• IUPAC Name: 2-methyl-5-phenylfuran-3-carbonyl chloride
• InChIKey: UJABSZITRMATFL-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClO2/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3
• Isomeric SMILES: CC1=C(C=C(O1)C2=CC=CC=C2)C(=O)Cl
• Molecular Weight: 220.66
• Reaxy-Rn: 7759741
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7759741&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furan-3-carboxylic acid and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan-3-carboxylic acid or derivatives - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furan-3-carboxylic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof at the ring 3-position.
• 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: 220.650 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 220.029 Da
• Monoisotopic Mass: 220.029 Da
• Topological Polar Surface Area: 30.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 236.000
• 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