Ethyl 4-bromo-3,5-dimethoxybenzoate - ≥98% , CAS No.745026-69-1

CAS: 745026-69-1 Cat. No.: E1294586 Formula: C₁₁H₁₃BrO₄ Peso molecolare: 289.12

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C1=CC(=C(C(=C1)OC)Br)OC
• IUPAC Name: ethyl 4-bromo-3,5-dimethoxybenzoate
• InChIKey: JRGSBGWQRXWQLD-UHFFFAOYSA-N
• INCHI: 1S/C11H13BrO4/c1-4-16-11(13)7-5-8(14-2)10(12)9(6-7)15-3/h5-6H,4H2,1-3H3
• Peso molecolare: 289.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: Dimethoxybenzenes Benzoic acid esters 4-halobenzoic acids and derivatives Phenoxy compounds Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Carboxylic acid esters Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Dimethoxybenzene - M-dimethoxybenzene - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy 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

Proprietà chimiche e fisiche

• Peso molecolare: 289.120 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 288 Da
• Monoisotopic Mass: 288 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 220.000
• 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