2-(2,4-Dimethoxybenzoyl)benzoic acid - ≥97% , CAS No.61959-31-7

CAS: 61959-31-7 Cat. No.: D964573 Molecular Weight: 286.280

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)OC
• IUPAC Name: 2-(2,4-dimethoxybenzoyl)benzoic acid
• InChIKey: DQVULWCHEVXNPM-UHFFFAOYSA-N
• INCHI: 1S/C16H14O5/c1-20-10-7-8-13(14(9-10)21-2)15(17)11-5-3-4-6-12(11)16(18)19/h3-9H,1-2H3,(H,18,19)
• Molecular Weight: 286.280

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Dimethoxybenzenes Benzoic acids Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - M-dimethoxybenzene - Dimethoxybenzene - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Methoxybenzene - Aryl ketone - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Ketone - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 286.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 286.084 Da
• Monoisotopic Mass: 286.084 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 381.000
• 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