(4-Chlorobenzyl)propanedioic acid - ≥98% , CAS No.21405-64-1

CAS: 21405-64-1 Cat. No.: C1246948 Molecular Weight: 228.63

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC(C(=O)O)C(=O)O)Cl
• IUPAC Name: 2-[(4-chlorophenyl)methyl]propanedioic acid
• InChIKey: QNZGBKFZLKIUPN-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClO4/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15)
• Molecular Weight: 228.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Chlorobenzene - Halobenzene - Benzenoid - 1,3-dicarbonyl compound - Aryl chloride - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Aryl halide - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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: 228.630 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 228.019 Da
• Monoisotopic Mass: 228.019 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• 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