Cas no 501098-87-9 (2-Propynal, 3-(2-chlorophenyl)-)
501098-87-9 structure
Product Name:2-Propynal, 3-(2-chlorophenyl)-
CAS No:501098-87-9
MF:C9H5ClO
MW:164.588401556015
CID:1556394
PubChem ID:82362873
Update Time:2025-04-21
2-Propynal, 3-(2-chlorophenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Propynal, 3-(2-chlorophenyl)-
- 3-(2-Chlorophenyl)propiolaldehyde
- SCHEMBL6209841
- 501098-87-9
-
- Inchi： 1S/C9H5ClO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6-7H
- InChI Key： OVQIHZMBXUWKMH-UHFFFAOYSA-N
- SMILES： ClC1C=CC=CC=1C#CC=O
Computed Properties
- Exact Mass: 164.00295
- Monoisotopic Mass: 164.0028925g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 198
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.6
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
2-Propynal, 3-(2-chlorophenyl)- Related Literature
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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