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| CAS No.: | 459-57-4 |
|---|---|
| Name: | 4-Fluorobenzaldehyde |
| Article Data: | 430 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5FO |
| Molecular Weight: | 124.115 |
| Synonyms: | p-Fluorobenzaldehyde;Benzaldehyde, 4-fluoro-;Benzaldehyde, p-fluoro- (8CI); |
| EINECS: | 207-293-6 |
| Density: | 1.178 g/cm3 |
| Melting Point: | -10 °C |
| Boiling Point: | 182 °C at 760 mmHg |
| Flash Point: | 56.7 °C |
| Solubility: | immiscible with water |
| Appearance: | Clear colorless to yellow liquid |
| Hazard Symbols: |
 F,  Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39-36/37/39-27 |
| Transport Information: | UN 1989 3/PG 3 |
| PSA: | 17.07000 |
| LogP: | 1.63820 |
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| Conditions | Yield |
|---|---|
| With cerium(IV) triflate; water at 20℃; for 22h; | 100% |
| With Xylaria polymorpha laccase; 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonate) diammonium salt In 1,4-dioxane at 20℃; for 1.83333h; pH=4.5; Green chemistry; Enzymatic reaction; | 96% |
| With cobalt(II) acetate; acetic acid; potassium bromide at 120℃; under 15001.5 Torr; for 2.5h; Reagent/catalyst; Temperature; Pressure; Autoclave; | 95% |
| Conditions | Yield |
|---|---|
| With oxygen; perruthenate modified mesoporous silicate MCM-41 In toluene at 80℃; for 1h; Oxidation; | 100% |
| With 2,2,6,6-tetramethyl-piperidine-N-oxyl; oxygen; copper(I) bromide dimethylsulfide complex In chlorobenzene at 90℃; for 6h; | 100% |
| With iron(III) chloride; 4-acetylamino-2,2,6,6-tetramethyl-1-piperidinoxy; oxygen; sodium nitrite In 1,2-dichloro-ethane at 50℃; under 3000.3 Torr; for 5h; Autoclave; | 99% |
| Conditions | Yield |
|---|---|
| With phosphoric acid In ethanol at 25℃; for 0.25h; Sonication; Green chemistry; | 99% |
| With N,N'-dichlorophenobarbital In acetonitrile at 20℃; for 0.233333h; | 96% |
| With water; Dess-Martin periodane In dichloromethane at 5℃; for 0.0333333h; | 95% |
| Conditions | Yield |
|---|---|
| With sodium periodate; C53H44As2N2O3Ru In water; ethyl acetate; acetonitrile at 25℃; for 0.5h; | 99% |
| With dihydrogen peroxide In water at 100℃; for 4h; | 92% |
| With sodium periodate; C31H29Br2N3Ru*CH2Cl2 In water; ethyl acetate; acetonitrile at 25℃; for 0.5h; Inert atmosphere; Schlenk technique; | 92% |
| Conditions | Yield |
|---|---|
| With methanol; potassium permanganate In ethyl acetate at 25℃; for 20h; | 99% |
| Conditions | Yield |
|---|---|
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; laccasefrom Trametes versicolor; oxygen In water at 30℃; for 24h; pH=4.5; Enzymatic reaction; | 97% |
| With sodium periodate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; acetic acid; trifluoroacetic acid In water; acetonitrile for 20h; | 93% |
| With cercosporin; oxygen In methanol at 20℃; Schlenk technique; Irradiation; Green chemistry; chemoselective reaction; | 87% |
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4-fluorobenzaldehyde
| Conditions | Yield |
|---|---|
| With indium(III) bromide; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate at 20℃; for 0.416667h; | 97% |
| With bovine liver acetone powder In aq. phosphate buffer; acetone at 20℃; for 0.333333h; pH=7.4; Enzymatic reaction; chemoselective reaction; | 97% |
| With sodium hydrogen sulfate; PEG-2000 at 70℃; for 0.416667h; | 95% |
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A
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B
- 459-57-4
4-fluorobenzaldehyde
| Conditions | Yield |
|---|---|
| With per-rhenic acid In toluene for 17h; Reflux; | A 97% B 90% |
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.166667h; Inert atmosphere; Microwave irradiation; | 95% |
| With tetrabutyl ammonium fluoride In tetrahydrofuran for 10h; Inert atmosphere; Reflux; chemoselective reaction; | 82.1 %Chromat. |
| Multi-step reaction with 2 steps 1: benzene-d6 / 23 °C / Inert atmosphere 2: benzene-d6 / 2 h / 60 °C View Scheme |
| Conditions | Yield |
|---|---|
| With 1,3-bis(2,6-diisopropylphenyl)-2,2-difluoro-2,3-dihydro-1h-imidazole; cesium fluoride In toluene at 80℃; for 3h; Product distribution / selectivity; Sealed vial; | 95% |
| With 1,3-bis(2,6-diisopropylphenyl)-2,2-difluoro-2,3-dihydro-1h-imidazole; cesium fluoride In toluene at 23 - 80℃; for 3.5h; Inert atmosphere; | 95 %Spectr. |
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Chemistry
IUPAC Name: 4-Fluorobenzaldehyde
Synonyms of 4-Fluorobenzaldehyde (CAS NO.459-57-4): 4-Fluorbenzolcarbaldehyd ; 4-Fluorobenzaldehyde ; Benzaldehyde, 4-fluoro- ; 4-Fluorobenzaldehyde 99%
Molecular Structure: 
Molecular Formula : C7H5FO
Molecular Weight: 124.11
CAS NO: 459-57-4
EINECS : 207-293-6
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 1
Polar Surface Area: 17.07 Å2
Index of Refraction: 1.539
Molar Refractivity: 32.99 cm3
Molar Volume: 105.3 cm3
Index of Refraction: 1.539
Surface Tension: 36.8 dyne/cm
Density: 1.178 g/cm3
Flash Point: 56.7 °C
Enthalpy of Vaporization: 41.83 kJ/mol
Boiling Point: 182 °C at 760 mmHg
Vapour Pressure: 0.828 mmHg at 25°C
Melting point : -10 ºC
Water solubility: Immiscible.
Sensitive : Air Sensitive
SMILES: O=Cc1ccc(F)cc1
InChI: InChI=1/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H
InChIKey: UOQXIWFBQSVDPP-UHFFFAOYAW
Std. InChI: InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H
Std. InChIKey: UOQXIWFBQSVDPP-UHFFFAOYSA-N
Product Categories of of 4-Fluorobenzaldehyde (CAS NO.459-57-4): Fluoro-Aromatics;Benzaldehyde;Fluorobenzene;Adehydes, Acetals & Ketones;Fluorine Compounds;Atorvastatin Calcium;Pharmaceutical Intermediate;Aldehydes;C7;Carbonyl Compounds
Uses
4-Fluorobenzaldehyde (CAS NO.459-57-4) is an important intermediates of medicine, dye and pesticide.
Production
With p-Chlorotoluene as raw material, first fluorination by Potassium fluoride to generate Fluorotoluene, and then chlorination of methyl to produce 4-Fluoro-benzylidene dichloride, and then hydrolysis , p-Fluorobenzaldehyde is obtained.
Safety Profile
Hazard Codes: 
Xi,
F
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39-27
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S27: Take off immediately all contaminated clothing.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: UN 1989 3/PG 3
WGK: Germany 2
F: 9-23
Hazard Note: Flammable
TSCA: T
HazardClass: 3.2
PackingGroup: III
HS Code: 29130000