4-Ethynylbenzoic acid - ≥95% , CAS No.10602-00-3

CAS: 10602-00-3 Cat. No.: E137978 Summenformel: C₉H₆O₂ Molekulargewicht: 146.14 EG-Nummer: 800-462-0

GRADE & PURITY ≥95%

Synonyms

DS-13271 | 4-ethynyl benzoic acid | AKOS005266544 | 4-Ethynylbenzoic acid, AldrichCPR | 10-undeceneoic acid | NCGC00016066-09 | BBL103659 | 10.14272/SJXHLZCPDZPBPW-UHFFFAOYSA-N.1 | BCP20454 | EN300-115688 | AM85467 | STL557469 | doi:10.14272/SJXHLZCPDZPBP

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Übersicht

4-Ethynylbenzoic acid may be used in the synthesis of N-(4-ethynylphenylcarbonyl) L-glutamic acid diethyl ester, a precursor for synthesizing glutamic acid-based dendritic helical poly(phenylacetylene)s. It can also be used to prepare zinc porphyrins attached to various cyclic aromatic hydrocarbon substituents, which can act as potential photo-sensitizers for dye-sensitized solar cells (DSSCs). This product was previously listed as CBR01612.

Specifications

Synonyme

DS-13271 | 4-ethynyl benzoic acid | AKOS005266544 | 4-Ethynylbenzoic acid, AldrichCPR | 10-undeceneoic acid | NCGC00016066-09 | BBL103659 | 10.14272/SJXHLZCPDZPBPW-UHFFFAOYSA-N.1 | BCP20454 | EN300-115688 | AM85467 | STL557469 | doi:10.14272/SJXHLZCPDZPBP

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

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

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 504759403
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759403
• Kanonisches Lächeln: C#CC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-ethynylbenzoic acid
• InChIKey: SJXHLZCPDZPBPW-UHFFFAOYSA-N
• INCHI: 1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)
• Isomere SMILES: C#CC1=CC=C(C=C1)C(=O)O
• Molekulargewicht: 146.14
• Reaxy-Rn: 2325393
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2325393&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 acids
• Alternative Parents: Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Acetylides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid - 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 acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: air sensitive
• Schmelzpunkt (°C): 200°C
• Molekulargewicht: 146.140 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 146.037 Da
• Monoisotopic Mass: 146.037 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 191.000
• 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

Referenzen

1. Xueting Lu, Yunli Liu, Dongxu Lu, Anqiu Xu, Yuexin Cao, Xiacong Zhang, Wen Li, Afang Zhang.  (2023)  Thermoresponsive Dendronized Poly(phenylacetylene)s via Dynamic Covalent Chemistry Showing Multiple-Responsive Chirality.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.3c01405]

2. Jinbao Xu, Weiguo Liang, Jie Zhang, Zhixian Dong, Caihong Lei.  (2022)  Synthesis of side-chain functional Poly(ε-caprolactone) via the versatile and robust organo-promoted esterification reaction.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2022.111526]

3. Cheng Yuan, Qiqi Wu, Ke-Xin Xu, Xing-Shi Liu, Hao Lou, Yi-Tong Xu, Zheng Li, Yuanyuan Meng, Tan Li, Rui Ban, Guangxu Chen, Wei-Wei Zhao.  (2024)  Metal-organic polymer enables efficient organic photoelectrochemical transistor biosensing.  BIOSENSORS & BIOELECTRONICS,      [PMID:38688230] [10.1016/j.bios.2024.116346]