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Cas Database |
| Name |
4,4'-Difluorobenzophenone |
EINECS | 206-466-3 |
| CAS No. | 345-92-6 | Density | 1.239 g/cm3 |
| PSA | 17.07000 | LogP | 3.19580 |
| Solubility | 8.757mg/L at 20℃ | Melting Point |
102-105 °C(lit.) |
| Formula | C13H8F2O | Boiling Point | 308.8 °C at 760 mmHg |
| Molecular Weight | 218.203 | Flash Point | 118.4 °C |
| Transport Information | N/A | Appearance | white to slightly yellow crystalline powder |
| Safety | 26-37/39-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Bis(p-fluorophenyl) ketone;Bis(4-fluorophenyl) ketone;4-07-00-01374 (Beilstein Handbook Reference);Bis(4-fluorophenyl)methanone;p,p-Difluorobenzophenone;Methanone, bis(4-fluorophenyl)- (9CI);Benzophenone, 4,4-difluoro-;Di-p-fluorophenyl ketone;4,4-Difluorobenzophenone;Methanone, bis (4-fluorophenyl)-;4,4'-Difluro benzophenone;4,4'-Difluoroacetophenone;4,4'-difluoro-benzophenon; |
Article Data | 149 |
4,4'-Difluorobenzophenone Synthetic route
| Conditions | Yield |
|---|---|
| With pyridine; tert.-butylhydroperoxide In decane; acetonitrile at 80℃; for 24h; | 99% |
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; C12H8Cl3FeN2O4Zr4; oxygen; sodium nitrite In acetonitrile at 60℃; under 760.051 Torr; for 24h; | 99% |
| With oxygen; sodium t-butanolate In dimethyl sulfoxide at 50℃; for 5h; Sealed tube; | 97% |
- 1093981-40-8
4,4'-(azidomethylene)bis(fluorobenzene)
- 345-92-6
4,4'-Difluorobenzophenone
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; vanadia In water at 100℃; for 6h; | 99% |
- 541-41-3
chloroformic acid ethyl ester
- 181705-93-1
4-fluorophenylzinc bromide
- 345-92-6
4,4'-Difluorobenzophenone
| Conditions | Yield |
|---|---|
| at 20℃; for 3h; | 99% |
| Conditions | Yield |
|---|---|
| With potassium carbonate; chlorobenzene; CyJohnPhos; bis(dibenzylideneacetone)-palladium(0) In toluene at 105℃; for 12h; | 98% |
| With potassium carbonate; chlorobenzene In toluene at 105℃; for 12h; | 98% |
| With potassium tetrakis-μ-pyrophosphitodiplatinate(II); tetrabutyl-ammonium chloride In dichloromethane; water at 20℃; for 8h; Inert atmosphere; Irradiation; | 98% |
| Conditions | Yield |
|---|---|
| With C28H40Br4N4Pd2; potassium carbonate In ethanol; water at 50℃; for 2h; Suzuki Coupling; | 96% |
| With [Pd(3-[(2,6-diisopropylphenyl)-1-imidazolio]-2-quinoxalinide)(PPh3)Cl2]; potassium carbonate In water at 100℃; for 3h; Suzuki-Miyaura Coupling; | 88% |
| Conditions | Yield |
|---|---|
| With sodium nitrite In water; acetonitrile at 40℃; for 2.66667h; | 95% |
| With ferrous(II) sulfate heptahydrate; benzyl seleninic acid In ethyl acetate at 60℃; for 24h; Green chemistry; | 93% |
| With dibenzyl diselenide; dihydrogen peroxide In acetonitrile at 60℃; for 24h; | 72% |
- 459-45-0
4-fluorobenzenediazonium tetrafluoroborate
- 459-57-4
4-fluorobenzaldehyde
- 345-92-6
4,4'-Difluorobenzophenone
| Conditions | Yield |
|---|---|
| With di-tert-butyl peroxide In 1,2-dichloro-ethane at 80℃; for 1h; | 93% |
- 352-34-1
4-fluoro-1-iodobenzene
- 13939-06-5, 199620-15-0
molybdenum hexacarbonyl
- 345-92-6
4,4'-Difluorobenzophenone
| Conditions | Yield |
|---|---|
| With 4,4'-di-tert-butyl-2,2'-bipyridine; nickel dibromide; zinc In 1,4-dioxane at 120℃; for 6h; Inert atmosphere; Sealed tube; | 93% |
- 345-92-6
4,4'-Difluorobenzophenone
| Conditions | Yield |
|---|---|
| With 2,4,6-triphenylpyrylium tetrafluoroborate at 35℃; for 7h; Irradiation; | 92% |
| Conditions | Yield |
|---|---|
| With water for 5h; | 91% |
| With ethanol |
4,4'-Difluorobenzophenone Specification
This chemical is called 4,4'-Difluorobenzophenone, and its IUPAC name is bis(4-fluorophenyl)methanone. With the molecular formula of C13H8F2O, its product categories are Fluorobenzene Series; Aromatic Benzophenones & Derivatives (substituted); Benzophenones (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research; C13 to C14; Carbonyl Compounds; Ketones. The CAS registry number of this chemical is 345-92-6. Additionally, it's a metabolite of flunarizine.
Other characteristics of the 4,4'-Difluorobenzophenone can be summarised as followings: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 332.88; (6)ACD/BCF (pH 7.4): 332.88; (7)ACD/KOC (pH 5.5): 2223.6; (8)ACD/KOC (pH 7.4): 2223.6; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 56.03 cm3; (15)Molar Volume: 175.9 cm3; (16)Polarizability: 22.21×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.239 g/cm3; (19)Flash Point: 118.4 °C; (20)Enthalpy of Vaporization: 54.96 kJ/mol; (21)Boiling Point: 308.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000664 mmHg at 25°C.
Production method of this chemical: The 4,4'-Difluorobenzophenone could be obtained by the reactant of 4-fluoro-benzoyl chloride. This reaction needs the solvent of acetonitrile. The yield is 42 %.
Uses of this chemical: The 4,4'-Difluorobenzophenone could react with morpholine to obtain the 4,4'-dimorpholinobenzophenone. This reaction needs the solvent of various solvent(s). The yield is 80 %. In addition, this reaction should be taken for 40 hours at the temperature of 140 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccc(F)cc1)c2ccc(F)cc2
2.InChI: InChI=1/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
3.InChIKey: LSQARZALBDFYQZ-UHFFFAOYAZ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04689, |
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