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Molecule
Pentafluorobenzoyl Chloride
CAS: 2251-50-5 · C7ClF5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2251-50-5
- Molecular Formula
- C7ClF5O
- Molecular Mass
- 230.52 g/mol
Identifiers
CAS Registry Number
2251-50-5
SMILES
O=C(Cl)c1c(F)c(F)c(F)c(F)c1F
InChI Key
MYHOHFDYWMPGJY-UHFFFAOYSA-N
InChI
InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10
Names and Synonyms
- Pentafluorobenzoyl Chloride Common Name
- Benzoyl chloride, 2,3,4,5,6-pentafluoro- Synonym
- Benzoyl chloride, pentafluoro- Synonym
- 2,3,4,5,6-Pentafluorobenzoyl chloride Synonym
- Pentafluorobenzoyl chloride Synonym
- Perfluorobenzoyl chloride Synonym
- 2,3,4,5,6-Pentafluorobenzoic acid chloride Synonym
- NSC 97002 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.52 g/mol | CAS Common Chemistry |
| 230.51899999999995 g/mol | RDKit | |
| 230.519 g/mol | RDKit | |
| 230.516 g/mol | chempirical lib | |
| Boiling Point | 158.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10 | CAS Common Chemistry |
| InChI Key | InChIKey=MYHOHFDYWMPGJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentafluorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.7611 | RDKit |
| Molar Refractivity | 36.4155 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.9557834 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 = 230.52 g/mol. Edit any field — others recompute live.
