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Triflic Acid
CAS: 1493-13-6 | CHF3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1493-13-6
Molecular Formula:
CHF3O3S
Molecular Weight:
150.07699999999997 g/mol
Names and Synonyms:
Triflic Acid
1,1,1-Trifluoro-1-methanesulfonic acid
Fluorad FC 24
Trifluoromethylsulfonic acid
Trifluoromethanesulfonic acid
Triflic acid
Perfluoromethanesulfonic acid
1,1,1-Trifluoromethanesulfonic acid
Methanesulfonic acid, trifluoro-
Methanesulfonic acid, 1,1,1-trifluoro-
Identifiers:
SMILES:
O=S(=O)(O)C(F)(F)F
InChI:
InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 150.07699999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 149.959849552 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.3940000000000002 | RDKit |
molecular_mass | 150.08 g/mol | Legacy Database |
density | 1.69 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Triflic_acid None | Legacy Database |
cas-boiling-point | 166 °C None | Legacy Database |
cas-canonical-smile | O=S(=O)(O)C(F)(F)F None | Legacy Database |
cas-density | 1.69 g/cm3 None | Legacy Database |
cas-inchi | InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7) None | Legacy Database |
cas-inchi-key | InChIKey=ITMCEJHCFYSIIV-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | <25 °C None | Legacy Database |
cas-name | Trifluoromethanesulfonic acid None | Legacy Database |
wikipedia-name | Triflic acid None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 17.603600000000004 | RDKit |