1-Ethoxy-4-[2-(4-methylphenyl)ethynyl]benzene - ≥99% , CAS No.116903-46-9

CAS: 116903-46-9 Cat. No.: E134262 Summenformel: C₁₇H₁₆O Molekulargewicht: 236.31 EG-Nummer: 601-457-4

GRADE & PURITY ≥99%

Synonyms

A893484 | DS-13539 | Benzene, 1-ethoxy-4-[2-(4-methylphenyl)ethynyl]- | FT-0687694 | AB91807 | MFCD01817758 | SCHEMBL4801213 | 1-Ethoxy-4-[(4-methylphenyl)ethynyl]benzene | 1-Ethoxy-4-[(4-methylphenyl)ethynyl]-benzene | SY111050 | AKOS022177301 | DTXSID80

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

A893484 | DS-13539 | Benzene, 1-ethoxy-4-[2-(4-methylphenyl)ethynyl]- | FT-0687694 | AB91807 | MFCD01817758 | SCHEMBL4801213 | 1-Ethoxy-4-[(4-methylphenyl)ethynyl]benzene | 1-Ethoxy-4-[(4-methylphenyl)ethynyl]-benzene | SY111050 | AKOS022177301 | DTXSID80

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

488191744

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191744

Kanonisches Lächeln

CCOC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C

IUPAC Name

1-ethoxy-4-[2-(4-methylphenyl)ethynyl]benzene

InChIKey

DURDZFYGFXPFAV-UHFFFAOYSA-N

INCHI

1S/C17H16O/c1-3-18-17-12-10-16(11-13-17)9-8-15-6-4-14(2)5-7-15/h4-7,10-13H,3H2,1-2H3

Isomere SMILES

CCOC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C

Molekulargewicht

236.31

Reaxy-Rn

28027630

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28027630&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Toluenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Toluene - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 108 °C
• Molekulargewicht: 236.310 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 236.12 Da
• Monoisotopic Mass: 236.12 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 292.000
• 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