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2-(4-Fluorobenzoyl)benzoic acid

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Name

2-(4-Fluorobenzoyl)benzoic acid

EINECS 231-604-4
CAS No. 7649-92-5 Density 1.325 g/cm3
PSA 54.37000 LogP 2.75490
Solubility N/A Melting Point 138-140 °C(lit.)
Formula C14H9FO3 Boiling Point 443.1 °C at 760 mmHg
Molecular Weight 244.222 Flash Point 221.7 °C
Transport Information N/A Appearance solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 7649-92-5 (2-(4-Fluorobenzoyl)benzoic acid) Hazard Symbols N/A
Synonyms

2-(4-fluorobenzoyl)benzoic acid (IM OCS);

Article Data 11

2-(4-Fluorobenzoyl)benzoic acid Synthetic route

85-44-9

phthalic anhydride

462-06-6

fluorobenzene

7649-92-5

2-(4-fluorobenzoyl)benzoic acid

Conditions
ConditionsYield
With aluminum (III) chloride at 20℃; Friedel-Crafts Acylation; Heating;97%
With sodium carbonate In dichloromethane at 20℃; for 0.2h; Reagent/catalyst; Solvent; Temperature; Friedel-Crafts Acylation;94.6%
With aluminum (III) chloride at 75℃; for 3h; Friedel Crafts Acylation;85%
85-44-9

phthalic anhydride

352-13-6

4-flourophenylmagnesium bromide

7649-92-5

2-(4-fluorobenzoyl)benzoic acid

Conditions
ConditionsYield
Stage #1: phthalic anhydride; 4-flourophenylmagnesium bromide In tetrahydrofuran at 30℃; for 1h;
Stage #2: With hydrogenchloride In water; toluene at 35℃; for 1h;
69%
2251-76-5

2-(4-fluorophenyl)-2-oxoacetic acid

65-85-0

benzoic acid

7649-92-5

2-(4-fluorobenzoyl)benzoic acid

Conditions
ConditionsYield
With palladium(II) trifluoroacetate; silver carbonate In 1,2-dimethoxyethane at 150℃; for 24h; Sealed tube; chemoselective reaction;62%
85-44-9

phthalic anhydride

7649-92-5

2-(4-fluorobenzoyl)benzoic acid

Conditions
ConditionsYield
With hydrogenchloride; aluminium chloride In fluorobenzene; hexane; benzene33.5 parts (80.7%)
With hydrogenchloride; aluminium chloride In fluorobenzene; hexane; benzene33.5 parts (80.7%)
7649-92-5

2-(4-fluorobenzoyl)benzoic acid

92260-98-5

3-chloro-3-(para-fluorophenyl)-1-(3H)-isobenzofuranone

Conditions
ConditionsYield
With thionyl chloride; N,N-dimethyl-formamide In tetrahydrofuran at 20℃; for 4h; Inert atmosphere;100%
With thionyl chloride for 5h; Heating;
With thionyl chloride for 2h; Reflux;
With thionyl chloride; N,N-dimethyl-formamide In tetrahydrofuran at 20℃; for 4h; Inert atmosphere;
7649-92-5

2-(4-fluorobenzoyl)benzoic acid

120-80-9

benzene-1,2-diol

1401216-80-5

C20H13FO4

Conditions
ConditionsYield
With sulfuric acid at 85 - 95℃; for 2h;88.1%
7649-92-5

2-(4-fluorobenzoyl)benzoic acid

1766-63-8

4-(4-fluoro-phenyl)-2H-phthalazin-1-one

Conditions
ConditionsYield
With hydrazine hydrate In ethanol for 5h; Heating;86%
7649-92-5

2-(4-fluorobenzoyl)benzoic acid

122365-23-5

N-[(diphenylphosphinoyl)methyl]-N-methylamine

175857-54-2

N-diphenylphosphinoylmethyl-N-methyl-2-(4-fluorobenzoyl)benzamide

Conditions
ConditionsYield
With dmap; dicyclohexyl-carbodiimide In dichloromethane for 2h; Ambient temperature;85%
7649-92-5

2-(4-fluorobenzoyl)benzoic acid

372-09-8

cyanoacetic acid

cyanomethyl 2-(4-fluorobenzoyl)benzoate

Conditions
ConditionsYield
With tert.-butylhydroperoxide; sodium acetate; tetra-(n-butyl)ammonium iodide In tetrahydrofuran; water at 80℃; for 12h;85%
7649-92-5

2-(4-fluorobenzoyl)benzoic acid

346-47-4

2-(4'-fluorobenzyl)benzoic acid

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In methanol at 70℃; under 15200 Torr; for 12h;83%
With hydrogen; palladium on activated charcoal In methanol at 70℃; under 15200 Torr; for 12h;83%
With hydrogen; palladium 10% on activated carbon In propylene glycol monomethyl ether at 50℃; for 18h;83%
With sodium hydroxide; coppered zinc
With ammonium hydroxide; zinc

2-(4-Fluorobenzoyl)benzoic acid Specification

This chemical is called 2-(4-Fluorobenzoyl)benzoic acid, and it's also named as benzoic acid, 2-(4-fluorobenzoyl)-. With the molecular formula of C14H9FO3, its molecular weight is 244.2179. The CAS registry number of this chemical is 7649-92-5. Additionally, its product categories are C13 to C42+; Carbonyl Compounds; Carboxylic Acids. However, keep this chemical in the cool and dry place where there is no oxides and the room is ventilated.

Other characteristics of the 2-(4-Fluorobenzoyl)benzoic acid can be summarised as followings: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.36; (4)ACD/LogD (pH 7.4): -0.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.81; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 ?2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 62.96 cm3; (15)Molar Volume: 184.2 cm3; (16)Polarizability: 24.96×10-24cm3; (17)Surface Tension: 52.5 dyne/cm; (18)Density: 1.325 g/cm3; (19)Flash Point: 221.7 °C; (20)Enthalpy of Vaporization: 73.84 kJ/mol; (21)Boiling Point: 443.1 °C at 760 mmHg; (22)Vapour Pressure: 1.25E-08 mmHg at 25°C. 

Uses of this chemical: The 2-(4-Fluorobenzoyl)benzoic acid could react with phenylhydrazine to obtain the 1-oxo-2-phenyl-4-p-fluorophenyl-1,2-dihydrophthalazine. This reaction needs the reagent of acetic acid. The yield is 60 %. In addition, this reaction should be taken for 2 hours at the temperature of 100 °C. 

The 2-(4-Fluorobenzoyl)benzoic acid could react with phenylhydrazine to obtain the 1-oxo-2-phenyl-4-p-fluorophenyl-1,2-dihydrophthalazine

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(c1ccc(F)cc1)c2ccccc2C(=O)O
2.InChI: InChI=1/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
3.InChIKey: FJAZVXUPZQSZKI-UHFFFAOYAJ

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