3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzoic acid - ≥98% , CAS No.438530-83-7

CAS: 438530-83-7 Cat. No.: D1045976 PubChem CID: 929494

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C1)C=C(C=C2)OCC3=CC(=CC=C3)C(=O)O
• IUPAC Name: 3-(2,3-dihydro-1H-inden-5-yloxymethyl)benzoic acid
• InChIKey: JJGPEMVLUHQHIV-UHFFFAOYSA-N
• INCHI: 1S/C17H16O3/c18-17(19)15-6-1-3-12(9-15)11-20-16-8-7-13-4-2-5-14(13)10-16/h1,3,6-10H,2,4-5,11H2,(H,18,19)
• Isomeric SMILES: C1CC2=C(C1)C=C(C=C2)OCC3=CC(=CC=C3)C(=O)O
• PubChem CID: 929494

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Benzoic acids Benzoyl derivatives Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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: 268.310 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 268.11 Da
• Monoisotopic Mass: 268.11 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 341.000
• 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