4-{4-[(3-Chloropropanoyl)oxy]butoxy}benzenecarboxylic acid , CAS No.182922-17-4

CAS: 182922-17-4 Cat. No.: C951577 Molecular Weight: 300.74 PubChem CID: 3849997

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)O)OCCCCOC(=O)CCCl
• IUPAC Name: 4-[4-(3-chloropropanoyloxy)butoxy]benzoic acid
• InChIKey: BZCCZYPWQNNMRR-UHFFFAOYSA-N
• INCHI: 1S/C14H17ClO5/c15-8-7-13(16)20-10-2-1-9-19-12-5-3-11(4-6-12)14(17)18/h3-6H,1-2,7-10H2,(H,17,18)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)OCCCCOC(=O)CCCl
• PubChem CID: 3849997
• Molecular Weight: 300.74

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 acids
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Alkyl halide - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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: 300.730 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 300.076 Da
• Monoisotopic Mass: 300.076 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 300.000
• 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