Cas no 874112-79-5 (Benzoic acid, 2,3,5,6-tetrafluoro-, propyl ester)
874112-79-5 structure
Product Name:Benzoic acid, 2,3,5,6-tetrafluoro-, propyl ester
CAS No:874112-79-5
MF:C10H8F4O2
MW:236.162937164307
CID:1899954
PubChem ID:71412908
Update Time:2025-04-21
Benzoic acid, 2,3,5,6-tetrafluoro-, propyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2,3,5,6-tetrafluoro-, propyl ester
- propyl 2,3,5,6-tetrafluorobenzoate
- 874112-79-5
- DTXSID20832441
- SCHEMBL19795497
-
- Inchi： 1S/C10H8F4O2/c1-2-3-16-10(15)7-8(13)5(11)4-6(12)9(7)14/h4H,2-3H2,1H3
- InChI Key： FHCIHGUTMGYENE-UHFFFAOYSA-N
- SMILES： FC1C(=CC(=C(C=1C(=O)OCCC)F)F)F
Computed Properties
- Exact Mass: 236.04604214Da
- Monoisotopic Mass: 236.04604214Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 235
- 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: 3.1
- Topological Polar Surface Area: 26.3?2
Benzoic acid, 2,3,5,6-tetrafluoro-, propyl ester Related Literature
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Jason Wan Lab Chip, 2020,20, 4528-4538
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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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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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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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