Back to Search
Heptafluorobutyryl Chloride
CAS: 375-16-6 | C4ClF7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
375-16-6
Molecular Formula:
C4ClF7O
Molecular Mass:
232.48 g/mol
Names and Synonyms:
Heptafluorobutyryl Chloride
Butanoyl chloride, 2,2,3,3,4,4,4-heptafluoro-
Butyryl chloride, heptafluoro-
Butanoyl chloride, heptafluoro-
2,2,3,3,4,4,4-Heptafluorobutanoyl chloride
Perfluorobutyryl chloride
Heptafluorobutyryl chloride
Heptafluoro-n-butyryl chloride
Heptafluorobutanoyl chloride
Perfluorobutanoyl chloride
Heptafluorobutyric chloride
Perfluorobutanoic acid chloride
Identifiers:
SMILES:
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C4ClF7O/c5-1(13)2(6,7)3(8,9)4(10,11)12
Key Properties
Boiling Point
38.5 °C
CAS Common Chemistry
Melting Point
59-61 °C @ Solvent: Benzene
CAS Common Chemistry
Density
1.55 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.48 g/mol | CAS Common Chemistry |
| 232.48199999999997 g/mol | RDKit | |
| 231.95258984 g/mol | RDKit | |
| Density | 1.55 g/cm³ | CAS Common Chemistry |
| 1.55 g/cm3 @ Temp: 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 |
| Molar Refractivity | 26.809 | RDKit |
