Cas no 54636-71-4 (Benzonitrile, 4-(3-oxo-2-phenylbutyl)-)
54636-71-4 structure
Product Name:Benzonitrile, 4-(3-oxo-2-phenylbutyl)-
CAS No:54636-71-4
MF:C17H15NO
MW:249.307104349136
CID:354047
PubChem ID:22270599
Update Time:2025-04-19
Benzonitrile, 4-(3-oxo-2-phenylbutyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 4-(3-oxo-2-phenylbutyl)-
- 4-(3-oxo-2-phenylbutyl)benzonitrile
- SCHEMBL3368827
- 4-(4-Cyanophenyl)-3-phenyl-2-butanone
- DTXSID10624115
- XBBUHAYZVCCNNY-UHFFFAOYSA-N
- FT-0747594
- 54636-71-4
-
- Inchi： 1S/C17H15NO/c1-13(19)17(16-5-3-2-4-6-16)11-14-7-9-15(12-18)10-8-14/h2-10,17H,11H2,1H3
- InChI Key： XBBUHAYZVCCNNY-UHFFFAOYSA-N
- SMILES： O=C(C)C(C1C=CC=CC=1)CC1C=CC(C#N)=CC=1
Computed Properties
- Exact Mass: 249.11545
- Monoisotopic Mass: 249.115364102g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 340
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.3
- Topological Polar Surface Area: 40.9?2
Experimental Properties
- PSA: 40.86
Benzonitrile, 4-(3-oxo-2-phenylbutyl)- Related Literature
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
54636-71-4 (Benzonitrile, 4-(3-oxo-2-phenylbutyl)-) Related Products
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