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Molecule
Diethylaminosulfur Trifluoride
CAS: 38078-09-0 · C4H10F3NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38078-09-0
- Molecular Formula
- C4H10F3NS
- Molecular Mass
- 161.19 g/mol
Identifiers
CAS Registry Number
38078-09-0
SMILES
CCN(CC)S(F)(F)F
InChI Key
CSJLBAMHHLJAAS-UHFFFAOYSA-N
InChI
InChI=1S/C4H10F3NS/c1-3-8(4-2)9(5,6)7/h3-4H2,1-2H3
Names and Synonyms
- Diethylaminosulfur Trifluoride Synonym
- Sulfur, (N-ethylethanaminato)trifluoro-, (T-4)- Synonym
- Ethanamine, N-ethyl-, sulfur complex Synonym
- (T-4)-(N-Ethylethanaminato)trifluorosulfur Synonym
- Trifluoro(diethylamino)sulfur Synonym
- (Diethylamino)sulfur trifluoride Synonym
- DAST Synonym
- (Diethylamino)trifluorosulfur Synonym
- (Diethylamino)sulphur trifluoride Synonym
- (N,N-Diethylamino)sulfur trifluoride Synonym
- DAST (fluorinating agent) Synonym
- Diethylaminosulfate trifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.19 g/mol | CAS Common Chemistry |
| 161.192 g/mol | RDKit | |
| 161.185 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethylaminosulfur_trifluoride | CAS Common Chemistry |
| Canonical SMILES | FS(F)(F)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10F3NS/c1-3-8(4-2)9(5,6)7/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSJLBAMHHLJAAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Diethylamino)sulfur trifluoride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 2.7013000000000007 | RDKit |
| 2.7013 | RDKit | |
| Molar Refractivity | 33.83599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 161.04860498 g/mol | RDKit |
| Boiling Point | 46-47 °C @ 9.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 161.19 g/mol. Edit any field — others recompute live.
