Cas no 35487-33-3 (2-Propyn-1-one, 1,1'-(1,4-phenylene)bis-)
35487-33-3 structure
Product Name:2-Propyn-1-one, 1,1'-(1,4-phenylene)bis-
CAS No:35487-33-3
MF:C12H6O2
MW:182.17484331131
CID:1470673
PubChem ID:14267123
Update Time:2025-04-20
2-Propyn-1-one, 1,1'-(1,4-phenylene)bis- Chemical and Physical Properties
Names and Identifiers
-
- 2-Propyn-1-one, 1,1'-(1,4-phenylene)bis-
- 1-(4-prop-2-ynoylphenyl)prop-2-yn-1-one
- DTXSID70558184
- 35487-33-3
- 1,1'-(1,4-Phenylene)di(prop-2-yn-1-one)
- SCHEMBL9776467
-
- Inchi： 1S/C12H6O2/c1-3-11(13)9-5-7-10(8-6-9)12(14)4-2/h1-2,5-8H
- InChI Key： WZAFBMINDVCQEK-UHFFFAOYSA-N
- SMILES： O=C(C#C)C1C=CC(C(C#C)=O)=CC=1
Computed Properties
- Exact Mass: 182.03678
- Monoisotopic Mass: 182.036779430g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 303
- 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: 2.2
- Topological Polar Surface Area: 34.1?2
Experimental Properties
- PSA: 34.14
2-Propyn-1-one, 1,1'-(1,4-phenylene)bis- Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
-
Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
-
Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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