3-(4-Ethoxycarbonylbutyloxy)-2,4,6-trifluorophenylboronic acid - ≥96% , CAS No.1150114-31-0

CAS: 1150114-31-0 Cat. No.: E179588 Molecular Weight: 320.1 PubChem CID: 46738964

GRADE & PURITY ≥96%

Synonyms

A894079 | 1150114-31-0 | AKOS015838768 | [3-(5-ethoxy-5-oxopentoxy)-2,4,6-trifluorophenyl]boronic acid | MFCD11855835 | (3-((5-Ethoxy-5-oxopentyl)oxy)-2,4,6-trifluorophenyl)boronic acid | 3-(4-Ethoxycarbonylbutyloxy)-2,4,6-trifluorophenylboronic acid | MS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A894079 | 1150114-31-0 | AKOS015838768 | [3-(5-ethoxy-5-oxopentoxy)-2, 4, 6-trifluorophenyl]boronic acid | MFCD11855835 | (3-((5-Ethoxy-5-oxopentyl)oxy)-2, 4, 6-trifluorophenyl)boronic acid | 3-(4-Ethoxycarbonylbutyloxy)-2, 4, 6-trifluorophenylboronic acid | MS

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B(C1=C(C(=C(C=C1F)F)OCCCCC(=O)OCC)F)(O)O
• IUPAC Name: [3-(5-ethoxy-5-oxopentoxy)-2,4,6-trifluorophenyl]boronic acid
• InChIKey: IZPKPMGAODMUFI-UHFFFAOYSA-N
• INCHI: 1S/C13H16BF3O5/c1-2-21-10(18)5-3-4-6-22-13-9(16)7-8(15)11(12(13)17)14(19)20/h7,19-20H,2-6H2,1H3
• Isomeric SMILES: B(C1=C(C(=C(C=C1F)F)OCCCCC(=O)OCC)F)(O)O
• PubChem CID: 46738964
• Molecular Weight: 320.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fluorobenzenes Fatty acid esters Alkyl aryl ethers Aryl fluorides Carboxylic acid esters Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Fatty acid ester - Fluorobenzene - Halobenzene - Fatty acyl - Monocyclic benzene moiety - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Organic metalloid salt - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic metalloid moeity - Organofluoride - Organooxygen compound - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with 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: 320.070 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 320.104 Da
• Monoisotopic Mass: 320.104 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 348.000
• 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

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