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| CAS No.: | 140-75-0 |
|---|---|
| Name: | 4-Fluorobenzylamine |
| Article Data: | 101 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H8FN |
| Molecular Weight: | 125.146 |
| Synonyms: | Benzylamine,p-fluoro- (7CI,8CI);(4-Fluorophenyl)methanamine;1-(4-Fluorophenyl)methanamine;4-Fluorobenzenemethanamine;NSC 158269;[(4-Fluorophenyl)methyl]amine;p-Fluorobenzylamine; |
| EINECS: | 205-430-4 |
| Density: | 1.101 g/cm3 |
| Melting Point: | 183 °C |
| Boiling Point: | 184.3 °C at 760 mmHg |
| Flash Point: | 73.3 °C |
| Solubility: | Soluble in water. |
| Appearance: | Colorless to light yellow liquid |
| Hazard Symbols: |
 C, Xi
|
| Risk Codes: | 34-20/21/22 |
| Safety: | 26-27-36/37/39-45 |
| Transport Information: | UN 2735 8/PG 2 |
| PSA: | 26.02000 |
| LogP: | 1.98470 |
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| Conditions | Yield |
|---|---|
| With hydrogen; aluminum oxide; silica gel; nickel In methanol; ammonia at 120℃; under 7600 Torr; for 6h; | 100% |
| With sodium tetrahydroborate In water at 25℃; for 2h; pH=5.5; | 99% |
| With C28H29Cl2CoNP2; hydrogen; sodium triethylborohydride In 1,4-dioxane at 80℃; under 37503.8 Torr; for 6h; | 99% |
| Conditions | Yield |
|---|---|
| With ammonia; hydrogen In methanol at 89.84℃; under 30003 Torr; for 3h; | 96% |
| With ammonia; hydrogen In methanol at 30℃; for 24h; Autoclave; | 92% |
| With Candida boidinii formate dehydrogenase; Geobacillus stearothermophilus ε‐deaminating L‐lysine dehydrogenase variant 25; nicotinamide adenine dinucleotide In aq. buffer at 30℃; for 24h; pH=8.5; Reagent/catalyst; Enzymatic reaction; | 91% |
| Conditions | Yield |
|---|---|
| With p-tolyl phenylacetate In dichloromethane at 46℃; for 5h; Temperature; | 91% |
| With hydrazine hydrate In 1,4-dioxane at 110℃; Gabriel Amine Synthesis; Inert atmosphere; | 79% |
| With sodium hydroxide |
- 459-57-4
4-fluorobenzaldehyde
A
- 459-56-3
4-fluorobenzylic alcohol
B
- 932724-63-5
tris(4-fluorobenzyl)amine
C
- 140-75-0
para-fluorobenzylamine
D
- 100-46-9
benzylamine
E
- 134227-41-1
1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
| Conditions | Yield |
|---|---|
| With ammonia; hydrogen; Ni/C catalyst In water at 120℃; under 28502.9 - 33753.4 Torr; for 17.5h; | A 1.2% B 1.4% C 90.7% D 0.4% E 1.8% |
- 459-57-4
4-fluorobenzaldehyde
A
- 140-75-0
para-fluorobenzylamine
B
- 134227-41-1
1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; hydrogen In ethanol at 130℃; under 7500.75 Torr; for 12h; Autoclave; | A 85% B 7.5% |
- 1194-02-1
4-fluorobenzonitrile
A
- 140-75-0
para-fluorobenzylamine
B
- 134227-41-1
1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
| Conditions | Yield |
|---|---|
| With C19H34Cl2CoN2P; hydrogen; sodium ethanolate; sodium triethylborohydride In benzene at 135℃; under 22502.3 Torr; for 36h; Autoclave; | A 83% B 10% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; zinc In ethanol; water at 0 - 90℃; for 1h; | 82% |
| Stage #1: 4-fluorobenzaldoxime With hydrogenchloride In ethanol; water at 20℃; for 0.25h; Stage #2: With zinc In ethanol; water for 1h; Reflux; Stage #3: | 65% |
| With lithium borohydride In tetrahydrofuran for 8h; Heating; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; ammonium hydroxide; sodium hydroxide; benzaldehyde In diethyl ether | 71% |
| (i) phthalimide, (ii) N2H4; Multistep reaction; |
- 67-56-1
methanol
- 159979-96-1
4-fluorobenzyl azide
A
- 702-11-4
4-fluoro-N,N-dimethylbenzylamine
B
- 405-66-3
(4-Fluoro-benzyl)-methyl-amine
C
- 140-75-0
para-fluorobenzylamine
| Conditions | Yield |
|---|---|
| With trans-RuCl(phenpyra-Me)(PPh3)2PF6; sodium hydroxide at 125℃; for 2.5h; Sealed tube; Inert atmosphere; Glovebox; | A 12 %Chromat. B 64% C 6 %Chromat. |
| Conditions | Yield |
|---|---|
| With D-glucose; E. coli LZ220; ammonia; oxygen; ammonium chloride In aq. phosphate buffer at 30℃; for 24h; pH=8; Green chemistry; Enzymatic reaction; | 64% |
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Specification
The 4-Fluorobenzylamine, with the CAS registry number 140-75-0 and EINECS registry number 205-430-4, has the systematic name of 1-(4-fluorophenyl)methanamine. It is a kind of colorless to light yellow liquid, and belongs to the following product categories: Anilines, Aromatic Amines and Nitro Compounds; C7; Nitrogen Compounds. And the molecular formula of the chemical is C7H8FN. What's more, it is always used as intermediate in the pharmaceutical and pesticideindustry, such as astemizole.
The physical properties of 4-Fluorobenzylamine are as followings: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.88; (4)ACD/LogD (pH 7.4): -0.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.28; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 34.69 cm3; (15)Molar Volume: 113.6 cm3; (16)Polarizability: 13.75×10-24cm3; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 1.101 g/cm3; (19)Flash Point: 73.3 °C; (20)Enthalpy of Vaporization: 42.05 kJ/mol; (21)Boiling Point: 184.3 °C at 760 mmHg; (22)Vapour Pressure: 0.738 mmHg at 25°C.
Synthesis method: Firstly, add hydrazine hydrate solution to the mixed solution of N-(4-fluorophenyl-methyl)phthalimide and anhydrous alcohol, heat to reflux for 1 hour. Secondly, add excess HCl to make it precipitated out, and then neutralize it with NaOH. After a series of extraction, drying, distillation, you can get the product.
You should be cautious while dealing with this chemical. It may cause burns, and it is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Take off immediately all contaminated clothing; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)CN
(2)InChI: InChI=1/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
(3)InChIKey: IIFVWLUQBAIPMJ-UHFFFAOYAL