3-((4-Isopropylphenoxy)methyl)benzoic acid - ≥95% , CAS No.438465-41-9

CAS: 438465-41-9 Cat. No.: I1036177 Molecular Weight: 270.328 PubChem CID: 3288323

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=C(C=C1)OCC2=CC(=CC=C2)C(=O)O
• IUPAC Name: 3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
• InChIKey: CJNBIZCLHOSLTO-UHFFFAOYSA-N
• INCHI: 1S/C17H18O3/c1-12(2)14-6-8-16(9-7-14)20-11-13-4-3-5-15(10-13)17(18)19/h3-10,12H,11H2,1-2H3,(H,18,19)
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)OCC2=CC(=CC=C2)C(=O)O
• PubChem CID: 3288323
• Molecular Weight: 270.328

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Phenylpropane - Cumene - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene 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: 270.320 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 270.126 Da
• Monoisotopic Mass: 270.126 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 305.000
• 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