Cas no 78126-13-3 (Benzoic acid, 4-(trifluoroacetyl)-, hexyl ester)
78126-13-3 structure
Product Name:Benzoic acid, 4-(trifluoroacetyl)-, hexyl ester
CAS No:78126-13-3
MF:C15H17F3O3
MW:302.288895368576
CID:534980
PubChem ID:14325793
Update Time:2025-04-19
Benzoic acid, 4-(trifluoroacetyl)-, hexyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(trifluoroacetyl)-, hexyl ester
- hexyl 4-(2,2,2-trifluoroacetyl)benzoate
- Hexyl 4-(trifluoroacetyl)benzoate
- hexyl p-trifluoroacetylbenzoate
- 78126-13-3
- IHMVGGGGGHDICD-UHFFFAOYSA-N
- DTXSID10558981
-
- Inchi： 1S/C15H17F3O3/c1-2-3-4-5-10-21-14(20)12-8-6-11(7-9-12)13(19)15(16,17)18/h6-9H,2-5,10H2,1H3
- InChI Key： IHMVGGGGGHDICD-UHFFFAOYSA-N
- SMILES： FC(C(C1C=CC(=CC=1)C(=O)OCCCCCC)=O)(F)F
Computed Properties
- Exact Mass: 302.11301
- Monoisotopic Mass: 302.11297889g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 21
- Rotatable Bond Count: 8
- Complexity: 345
- 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: 5.5
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Benzoic acid, 4-(trifluoroacetyl)-, hexyl ester Related Literature
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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