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2,3,4,5,6-Pentafluorobenzophenone
CAS: 1536-23-8 | C13H5F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1536-23-8
Molecular Formula:
C13H5F5O
Molecular Mass:
272.17 g/mol
Names and Synonyms:
2,3,4,5,6-Pentafluorobenzophenone
Methanone, (2,3,4,5,6-pentafluorophenyl)phenyl-
Benzophenone, 2,3,4,5,6-pentafluoro-
Methanone, (pentafluorophenyl)phenyl-
(2,3,4,5,6-Pentafluorophenyl)phenylmethanone
2,3,4,5,6-Pentafluorobenzophenone
Benzoylpentafluorobenzene
(Perfluorophenyl)(phenyl)methanone
(Pentafluorophenyl)(phenyl)methanone
Identifiers:
SMILES:
O=C(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
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
Key Properties
Boiling Point
93 °C
CAS Common Chemistry
Melting Point
37 °C
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 | 272.17 g/mol | CAS Common Chemistry |
| 272.1719999999999 g/mol | RDKit | |
| 272.02605588000006 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 |
| Molar Refractivity | 56.10649999999999 | RDKit |
