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Molecule
2,3,4,5,6-Pentafluorobenzophenone
CAS: 1536-23-8 · C13H5F5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1536-23-8
- Molecular Formula
- C13H5F5O
- Molecular Mass
- 272.17 g/mol
Identifiers
CAS Registry Number
1536-23-8
SMILES
O=C(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChI Key
HCCPWBWOSASKLG-UHFFFAOYSA-N
InChI
InChI=1S/C13H5F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- 2,3,4,5,6-Pentafluorobenzophenone Synonym
- Methanone, (2,3,4,5,6-pentafluorophenyl)phenyl- Synonym
- Benzophenone, 2,3,4,5,6-pentafluoro- Synonym
- Methanone, (pentafluorophenyl)phenyl- Synonym
- (2,3,4,5,6-Pentafluorophenyl)phenylmethanone Synonym
- 2,3,4,5,6-Pentafluorobenzophenone Synonym
- Benzoylpentafluorobenzene Synonym
- (Perfluorophenyl)(phenyl)methanone Synonym
- (Pentafluorophenyl)(phenyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.17 g/mol | CAS Common Chemistry |
| 272.1719999999999 g/mol | RDKit | |
| 272.172 g/mol | RDKit | |
| Boiling Point | 93 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C(F)=C(F)C(F)=C(F)C2F | CAS Common Chemistry |
| InChI | InChI=1S/C13H5F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=HCCPWBWOSASKLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 2,3,4,5,6-Pentafluorobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.6131 | RDKit |
| 3.54 | chempirical lib | |
| Molar Refractivity | 56.10649999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 272.02605588000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 272.17 g/mol. Edit any field — others recompute live.
