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Molecule
Heptafluorobutyryl Chloride
CAS: 375-16-6 · C4ClF7O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 375-16-6
- Molecular Formula
- C4ClF7O
- Molecular Mass
- 232.48 g/mol
Identifiers
CAS Registry Number
375-16-6
SMILES
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
WFELVFKXQJYPSL-UHFFFAOYSA-N
InChI
InChI=1S/C4ClF7O/c5-1(13)2(6,7)3(8,9)4(10,11)12
Names and Synonyms
- Heptafluorobutyryl Chloride Common Name
- Butanoyl chloride, 2,2,3,3,4,4,4-heptafluoro- Synonym
- Butyryl chloride, heptafluoro- Synonym
- Butanoyl chloride, heptafluoro- Synonym
- 2,2,3,3,4,4,4-Heptafluorobutanoyl chloride Synonym
- Perfluorobutyryl chloride Synonym
- Heptafluorobutyryl chloride Synonym
- Heptafluoro-n-butyryl chloride Synonym
- Heptafluorobutanoyl chloride Synonym
- Perfluorobutanoyl chloride Synonym
- Heptafluorobutyric chloride Synonym
- Perfluorobutanoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.48 g/mol | CAS Common Chemistry |
| 232.48199999999997 g/mol | RDKit | |
| 232.482 g/mol | RDKit | |
| 232.479 g/mol | chempirical lib | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.55 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 38.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4ClF7O/c5-1(13)2(6,7)3(8,9)4(10,11)12 | CAS Common Chemistry |
| InChI Key | InChIKey=WFELVFKXQJYPSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-61 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Heptafluorobutyryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5846999999999998 | RDKit |
| 2.5847 | RDKit | |
| Molar Refractivity | 26.809 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 231.95258984 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 |
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200 ppm
180
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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.
External Resources
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MW = 232.48 g/mol; density = 1.550 g/mL. Edit any field — others recompute live.
