3-Ethoxy-4-methoxy-5-phenylbenzoic acid - ≥95% , CAS No.926200-81-9

CAS: 926200-81-9 Cat. No.: E988603 Formula: C₁₆H₁₆O₄ Peso molecolare: 272.290

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CCOC1=CC(=CC(=C1OC)C2=CC=CC=C2)C(=O)O
• IUPAC Name: 3-ethoxy-4-methoxy-5-phenylbenzoic acid
• InChIKey: AYWAWYPIXGAQHW-UHFFFAOYSA-N
• INCHI: 1S/C16H16O4/c1-3-20-14-10-12(16(17)18)9-13(15(14)19-2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,17,18)
• Peso molecolare: 272.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: P-methoxybenzoic acids and derivatives Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - P-methoxybenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 272.290 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 272.105 Da
• Monoisotopic Mass: 272.105 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 312.000
• 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