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Molecule
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoyl Chloride
CAS: 423-95-0 · C9HClF16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 423-95-0
- Molecular Formula
- C9HClF16O
- Molecular Mass
- 464.53 g/mol
Identifiers
CAS Registry Number
423-95-0
SMILES
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI Key
RJYUFWDUKZUCSP-UHFFFAOYSA-N
InChI
InChI=1S/C9HClF16O/c10-1(27)3(13,14)5(17,18)7(21,22)9(25,26)8(23,24)6(19,20)4(15,16)2(11)12/h2H
Names and Synonyms
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoyl Chloride Systematic Name
- Nonanoyl chloride, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.53 g/mol | CAS Common Chemistry |
| 464.527 g/mol | RDKit | |
| 464.524 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9HClF16O/c10-1(27)3(13,14)5(17,18)7(21,22)9(25,26)8(23,24)6(19,20)4(15,16)2(11)12/h2H | CAS Common Chemistry |
| InChI Key | InChIKey=RJYUFWDUKZUCSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.464000000000002 | RDKit |
| 5.464 | RDKit | |
| Molar Refractivity | 51.49299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 463.946043852 g/mol | RDKit |
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 = 464.53 g/mol. Edit any field — others recompute live.
