3-Chloro-1-ethynylbenzene - ≥97% , CAS No.766-83-6

CAS: 766-83-6 Cat. No.: C110226 Molecular Weight: 136.58 EC Number: 628-258-5

GRADE & PURITY ≥97%

Synonyms

(3-Chlorophenyl)acetylene | DTXSID60227413 | Q-102451 | ethynyl-3-chlorobenzene | Z1080385596 | IMIDAZO(5,1-F)(1,2,4)TRIAZIN-4(1H)-ONE, 2-(2-ETHOXYPHENYL)-5-METHYL-7-PROPYL- | 1-Chloro-3-ethynylbenzene | 1-chloro-3-ethynyl-benzene | 3'-CHLOROPHENYL ACETYL

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(3-Chlorophenyl)acetylene | DTXSID60227413 | Q-102451 | ethynyl-3-chlorobenzene | Z1080385596 | IMIDAZO(5, 1-F)(1, 2, 4)TRIAZIN-4(1H)-ONE, 2-(2-ETHOXYPHENYL)-5-METHYL-7-PROPYL- | 1-Chloro-3-ethynylbenzene | 1-chloro-3-ethynyl-benzene | 3'-CHLOROPHENYL ACETYL

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756895
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756895
• Canonical Smiles: C#CC1=CC(=CC=C1)Cl
• IUPAC Name: 1-chloro-3-ethynylbenzene
• InChIKey: GRBJPHPMYOUMJV-UHFFFAOYSA-N
• INCHI: 1S/C8H5Cl/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
• Isomeric SMILES: C#CC1=CC(=CC=C1)Cl
• WGK Germany: 3
• Molecular Weight: 136.58
• Reaxy-Rn: 2040366
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040366&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Acetylides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Acetylide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

• Sensitivity: air sensitive
• Refractive Index: 1.564
• Flash Point(°F): 143.6 °F
• Flash Point(°C): 63 °C
• Boil Point(°C): 178-179°C
• Molecular Weight: 136.580 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 136.008 Da
• Monoisotopic Mass: 136.008 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 131.000
• 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

References

1. Qingxia Zhu, Xiaowen Lu, Siqi Ji, Honghong Li, Jun Wang, Zhijun Li.  (2021)  Fully exposed cobalt nanoclusters anchored on nitrogen-doped carbon synthesized by a host-guest strategy for semi-hydrogenation of phenylacetylene.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2021.11.021]

2. Minkang Li, Lina Zhang, Zhongzheng Zhang, Jialin Shi, Yuefeng Liu, Jiansong Chen, Nannan Sun, Wei Wei.  (2021)  SiO2-Coated Ag Nanoparticles for Conversion of Terminal Alkynes to Propolic Acids via CO2 Insertion.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.1c01101]

3. Jialin Shi, Lina Zhang, Nannan Sun, Deng Hu, Qun Shen, Fang Mao, Qiang Gao, Wei Wei.  (2019)  Facile and Rapid Preparation of Ag@ZIF-8 for Carboxylation of Terminal Alkynes with CO2 in Mild Conditions.  ACS Applied Materials & Interfaces,      [PMID:31313900] [10.1021/acsami.9b07991]

4. 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]