Cas no 898788-96-0 ( )
structure
Product Name:
CAS No:898788-96-0
MF:C15H11F3O
MW:264.242454767227
CID:869110
PubChem ID:24725605
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- 3-phenyl-1-(3,4,5-trifluorophenyl)propan-1-one
- 3-PHENYL-3',4',5'-TRIFLUOROPROPIOPHENONE
- DTXSID80643999
- AKOS010915251
- 898788-96-0
-
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- Inchi： 1S/C15H11F3O/c16-12-8-11(9-13(17)15(12)18)14(19)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
- InChI Key： LIXOTXDDQMXBQT-UHFFFAOYSA-N
- SMILES： FC1C(=C(C=C(C=1)C(CCC1C=CC=CC=1)=O)F)F
Computed Properties
- Exact Mass: 264.07600
- Monoisotopic Mass: 264.07619946g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 290
- 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: 3.8
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07000
- LogP: 3.91940
Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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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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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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