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Molecule
2,4,6-Tris(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3,5-Triazine
CAS: 915-76-4 · C12F21N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 915-76-4
- Molecular Formula
- C12F21N3
- Molecular Mass
- 585.11 g/mol
Identifiers
CAS Registry Number
915-76-4
SMILES
FC(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)F)n1
InChI Key
KXQUYHRRCVECPV-UHFFFAOYSA-N
InChI
InChI=1S/C12F21N3/c13-4(14,7(19,20)10(25,26)27)1-34-2(5(15,16)8(21,22)11(28,29)30)36-3(35-1)6(17,18)9(23,24)12(31,32)33
Names and Synonyms
- 2,4,6-Tris(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3,5-Triazine Synonym
- 1,3,5-Triazine, 2,4,6-tris(1,1,2,2,3,3,3-heptafluoropropyl)- Synonym
- s-Triazine, 2,4,6-tris(heptafluoropropyl)- Synonym
- 1,3,5-Triazine, 2,4,6-tris(heptafluoropropyl)- Synonym
- 2,4,6-Tris(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,5-triazine Synonym
- NSC 71020 Synonym
- 2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 585.11 g/mol | CAS Common Chemistry |
| 585.1110000000001 g/mol | RDKit | |
| 585.111 g/mol | RDKit | |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.716 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 164.5-165.0 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C=1N=C(N=C(N1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C12F21N3/c13-4(14,7(19,20)10(25,26)27)1-34-2(5(15,16)8(21,22)11(28,29)30)36-3(35-1)6(17,18)9(23,24)12(31,32)33 | CAS Common Chemistry |
| InChI Key | InChIKey=KXQUYHRRCVECPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 2,4,6-Tris(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 6.739800000000003 | RDKit |
| 6.7398 | RDKit | |
| Molar Refractivity | 64.51499999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 584.9756896199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| 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.
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MW = 585.11 g/mol; density = 1.720 g/mL. Edit any field — others recompute live.
