2-(4-Chlorophenyl)-3-(furan-2-yl)propanoic acid - ≥98% , CAS No.3459-56-1

CAS: 3459-56-1 Cat. No.: C987949 Molecular Weight: 250.68 PubChem CID: 103016

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)CC(C2=CC=C(C=C2)Cl)C(=O)O
• IUPAC Name: 2-(4-chlorophenyl)-3-(furan-2-yl)propanoic acid
• InChIKey: DABUAUJNVONJSH-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClO3/c14-10-5-3-9(4-6-10)12(13(15)16)8-11-2-1-7-17-11/h1-7,12H,8H2,(H,15,16)
• Isomeric SMILES: C1=COC(=C1)CC(C2=CC=C(C=C2)Cl)C(=O)O
• PubChem CID: 103016
• Molecular Weight: 250.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Furans Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Heteroaromatic compound - Furan - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 250.680 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 250.04 Da
• Monoisotopic Mass: 250.04 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 261.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1