Cas no 90348-21-3 (Thiocyanic acid, 4-(trifluoromethyl)phenyl ester)
90348-21-3 structure
Product Name:Thiocyanic acid, 4-(trifluoromethyl)phenyl ester
CAS No:90348-21-3
MF:C8H4F3NS
MW:203.184270858765
CID:789067
PubChem ID:519269
Update Time:2025-04-19
Thiocyanic acid, 4-(trifluoromethyl)phenyl ester Chemical and Physical Properties
Names and Identifiers
-
- Thiocyanic acid, 4-(trifluoromethyl)phenyl ester
- [4-(trifluoromethyl)phenyl] thiocyanate
- 1-Thiocyanato-4-(trifluoromethyl)benzene
- SCHEMBL19673820
- DTXSID00333946
- 4-(Trifluoromethyl)phenyl thiocyanate
- 90348-21-3
- 4-(Trifluoromethyl)phenyl thiocyanate #
-
- Inchi： 1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)13-5-12/h1-4H
- InChI Key： WRBJDWSTNUOWMF-UHFFFAOYSA-N
- SMILES： S(C#N)C1C=CC(C(F)(F)F)=CC=1
Computed Properties
- Exact Mass: 203.00165479g/mol
- Monoisotopic Mass: 203.00165479g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 209
- 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: 3.4
- Topological Polar Surface Area: 49.1?2
Thiocyanic acid, 4-(trifluoromethyl)phenyl ester 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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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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