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| CAS No.: | 456-48-4 |
|---|---|
| Name: | 3-Fluorobenzaldehyde |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5FO |
| Molecular Weight: | 124.115 |
| Synonyms: | Benzaldehyde,m-fluoro- (6CI,7CI,8CI);3-Fluorobenzenecarboxaldehyde;3-Fluorophenylcarboxaldehyde;NSC 66830;m-Fluorobenzaldehyde; |
| EINECS: | 207-266-9 |
| Density: | 1.178 g/cm3 |
| Melting Point: | 173 °C |
| Boiling Point: | 173.2 °C at 760 mmHg |
| Flash Point: | 56.7 °C |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 Xi， F
|
| Risk Codes: | 37/38-36/37/38 |
| Safety: | 24/25-37/39-26-36/37/39-27 |
| Transport Information: | UN 1989 3/PG 3 |
| PSA: | 17.07000 |
| LogP: | 1.63820 |
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| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; zircornium(IV) n-propoxide In dichloromethane at 20℃; for 5h; molecular sieves; | 98% |
| With ammonium nitrate; hydrogenchloride; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen In water; acetonitrile at 60℃; for 6h; Green chemistry; | 95% |
| With dmap; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; copper(I) triflate; 5-[(2S)-pyrrolidine-2-yl]-1H-tetrazole In acetonitrile at 25℃; for 1.5h; Catalytic behavior; chemoselective reaction; | 95% |
| Conditions | Yield |
|---|---|
| With dimethyl sulfoxide at 100℃; for 10h; | 93% |
| With dimethyl amine at 60℃; for 1h; | 80% |
| With calcium carbonate |
| Conditions | Yield |
|---|---|
| With iron(III) trifluoromethanesulfonate; 2-((4R,5R)-1-((4-(tert-butyl)phenyl)sulfonyl)-4,5-diphenylimidazolidin-2-yl)-6-((4R,5R)-1-((4-(tert-butyl)phenyl)sulfonyl)-4,5-diphenylimidazolidin-2-yl)pyridine; oxygen In 1,2-dichloro-ethane at 70℃; under 760.051 Torr; for 6h; Green chemistry; chemoselective reaction; | 93% |
| With tetrafluoroboric acid; iodobenzene; 3-chloro-benzenecarboperoxoic acid In water; toluene at 35℃; | 71 %Spectr. |
| Conditions | Yield |
|---|---|
| With dimethyl sulfoxide at 120℃; for 12h; | 92% |
| With N,N-dimethyl-formamide at 120℃; for 7h; | 90% |
| Conditions | Yield |
|---|---|
| at 100 - 120℃; for 10 - 12h; | 92% |
| Conditions | Yield |
|---|---|
| With triethylsilane; palladium diacetate; sodium hydrogencarbonate; sodium carbonate at 20℃; under 760.051 Torr; for 48h; | 92% |
| With rhodium(III) chloride trihydrate; hydrogen; triethylamine; triphenylphosphine In N,N-dimethyl acetamide at 90℃; under 7500.75 Torr; for 12h; Autoclave; | 82% |
| Conditions | Yield |
|---|---|
| With 1H-imidazole; C17H16ClMnN2O2; tetrabutylammonium periodite In chloroform at 20℃; for 0.333333h; | 91% |
| With potassium 12-tungstocobaltate(III) In water; acetonitrile for 0.3h; Microwave irradiation; | 90% |
| With oxygen; copper diacetate In dimethyl sulfoxide at 120℃; for 18h; Sealed tube; | 65% |
| With 1H-imidazole; [bis(acetoxy)iodo]benzene; Co(AAOPD) In acetonitrile at 20℃; |
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide at 20℃; for 0.0833333h; Microwave irradiation; | 87% |
| With (NH4)4[ZnMo6O18(OH)6]; oxygen In water; acetonitrile at 60℃; under 760.051 Torr; for 12h; | 84% |
| With 4Na(1+)*6H(1+)*NiMo6O24(10-)=Na4H6NiMo6O24; oxygen In water; acetonitrile at 20℃; under 760.051 Torr; for 12h; Irradiation; | 81% |
| With ethanol; carbon dioxide; hexamethylenetetramine |
| Conditions | Yield |
|---|---|
| Stage #1: 3-fluorobromobenzene With n-butyllithium; isopropylmagnesium chloride In tetrahydrofuran; hexane at 0 - 5℃; for 1h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at 0℃; for 1h; Further stages.; | 81% |
| Conditions | Yield |
|---|---|
| With rhodium(III) iodide; hydrogen; acetic anhydride; triethylamine; triphenylphosphine In N,N-dimethyl acetamide at 100℃; for 24h; Autoclave; | 80% |
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Specification
The m-Fluorobenzaldehyde, with the CAS registry number 456-48-4, is also known as Benzaldehyde, 3-fluoro-. Its molecular formula is C7H5FO and its IUPAC name is 3-fluorobenzaldehyde. This chemical is clear colorless to yellow liquid which should be kept cool and dry. Keep it away from the oxides. Additionally, its product categories are Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Fluorobenzene; Adehydes, Acetals & Ketones; Fluorine Compounds; Aldehydes; C7; Carbonyl Compounds.
Other characteristics of the m-Fluorobenzaldehyde can be summarised as followings: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/LogD (pH 7.4): 1.89; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 17.07 Å2; (9)Index of Refraction: 1.539; (10)Molar Refractivity: 32.99 cm3; (11)Molar Volume: 105.3 cm3; (12)Polarizability: 13.08×10-24cm3; (13)Surface Tension: 36.8 dyne/cm; (14)Density: 1.178 g/cm3; (15)Flash Point: 56.7 °C; (16)Enthalpy of Vaporization: 40.96 kJ/mol; (17)Boiling Point: 173.2 °C at 760 mmHg; (18)Vapour Pressure: 1.28 mmHg at 25°C.
Uses of the m-Fluorobenzaldehyde: It could react with malonic acid to obtain the 3-fluoro-trans-cinnamic acid. This reaction needs the reagent of piperidine, and the solvent of pyridine. The yield is 80 %. In addition, this reaction needs the condition of heating.
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, gloves and eye/face protection to avoid contact with skin and eyes. 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=Cc1cc(F)ccc1
2.InChI: InChI=1/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5H
3.InChIKey: PIKNVEVCWAAOMJ-UHFFFAOYAY