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Molecule
Decafluorobenzophenone
CAS: 853-39-4 · C13F10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 853-39-4
- Molecular Formula
- C13F10O
- Molecular Mass
- 362.12 g/mol
Identifiers
CAS Registry Number
853-39-4
SMILES
O=C(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChI Key
WWQLXRAKBJVNCC-UHFFFAOYSA-N
InChI
InChI=1S/C13F10O/c14-3-1(4(15)8(19)11(22)7(3)18)13(24)2-5(16)9(20)12(23)10(21)6(2)17
Names and Synonyms
- Decafluorobenzophenone Common Name
- Methanone, bis(2,3,4,5,6-pentafluorophenyl)- Synonym
- Benzophenone, decafluoro- Synonym
- Methanone, bis(pentafluorophenyl)- Synonym
- Bis(2,3,4,5,6-pentafluorophenyl)methanone Synonym
- Decafluorobenzophenone Synonym
- Perfluorobenzophenone Synonym
- NSC 96914 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.12 g/mol | CAS Common Chemistry |
| 362.122 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(F)=C(F)C(F)=C(F)C1F)C=2C(F)=C(F)C(F)=C(F)C2F | CAS Common Chemistry |
| InChI | InChI=1S/C13F10O/c14-3-1(4(15)8(19)11(22)7(3)18)13(24)2-5(16)9(20)12(23)10(21)6(2)17 | CAS Common Chemistry |
| InChI Key | InChIKey=WWQLXRAKBJVNCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | Decafluorobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 4.3086 | RDKit |
| Molar Refractivity | 55.89649999999998 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 361.97894682000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 362.12 g/mol. Edit any field — others recompute live.
