Ethyl 4-ethynylbenzoate - ≥97% , CAS No.10602-03-6

CAS: 10602-03-6 Cat. No.: E586271 Summenformel: C₁₁H₁₀O₂ Molekulargewicht: 174.2 EG-Nummer: 870-624-3

GRADE & PURITY ≥97%

Synonyms

Benzoic acid, 4-ethynyl-, ethyl ester | Ethyl-4-ethynylbenzoate | Ethyl4-Ethynylbenzoate | FT-0762158 | EN300-7383802 | DTXSID80573863 | CKAGLAFXBLZHAS-UHFFFAOYSA-N | CKAGLAFXBLZHAS-UHFFFAOYSA- | AM802882 | AKOS015888301 | InChI=1/C11H10O2/c1-3-9-5-7-10(8

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyme

Benzoic acid, 4-ethynyl-, ethyl ester | Ethyl-4-ethynylbenzoate | Ethyl4-Ethynylbenzoate | FT-0762158 | EN300-7383802 | DTXSID80573863 | CKAGLAFXBLZHAS-UHFFFAOYSA-N | CKAGLAFXBLZHAS-UHFFFAOYSA- | AM802882 | AKOS015888301 | InChI=1/C11H10O2/c1-3-9-5-7-10(8

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 508809335
• Kanonisches Lächeln: CCOC(=O)C1=CC=C(C=C1)C#C
• IUPAC Name: ethyl 4-ethynylbenzoate
• InChIKey: CKAGLAFXBLZHAS-UHFFFAOYSA-N
• INCHI: 1S/C11H10O2/c1-3-9-5-7-10(8-6-9)11(12)13-4-2/h1,5-8H,4H2,2H3
• Isomere SMILES: CCOC(=O)C1=CC=C(C=C1)C#C
• Molekulargewicht: 174.2
• Reaxy-Rn: 4245961
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4245961&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Acetylides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Molekulargewicht: 174.200 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 174.068 Da
• Monoisotopic Mass: 174.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 215.000
• 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