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Molecule
2,2,3,3,4,4,5,5-Octafluoropentanoyl Chloride
CAS: 376-71-6 · C5HClF8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 376-71-6
- Molecular Formula
- C5HClF8O
- Molecular Mass
- 264.50 g/mol
Identifiers
CAS Registry Number
376-71-6
SMILES
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI Key
GMTHNTFUIUGECX-UHFFFAOYSA-N
InChI
InChI=1S/C5HClF8O/c6-1(15)3(9,10)5(13,14)4(11,12)2(7)8/h2H
Names and Synonyms
- 2,2,3,3,4,4,5,5-Octafluoropentanoyl Chloride Systematic Name
- Pentanoyl chloride, 2,2,3,3,4,4,5,5-octafluoro- Synonym
- Valeryl chloride, 2,2,3,3,4,4,5,5-octafluoro- Synonym
- 2,2,3,3,4,4,5,5-Octafluoropentanoyl chloride Synonym
- 2,2,3,3,4,4,5,5-Octafluorovaleryl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.50 g/mol | CAS Common Chemistry |
| 264.49899999999997 g/mol | RDKit | |
| 264.499 g/mol | RDKit | |
| 264.496 g/mol | chempirical lib | |
| Boiling Point | 84.5-86.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5HClF8O/c6-1(15)3(9,10)5(13,14)4(11,12)2(7)8/h2H | CAS Common Chemistry |
| InChI Key | InChIKey=GMTHNTFUIUGECX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5-Octafluoropentanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9227999999999996 | RDKit |
| 2.9228 | RDKit | |
| Molar Refractivity | 31.705000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 263.958818092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
External Resources
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MW = 264.50 g/mol. Edit any field — others recompute live.
