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| CAS No.: | 7292-73-1 |
|---|---|
| Name: | 4-Fluorophenylglycine |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C8H8FNO2 |
| Molecular Weight: | 169.155 |
| Synonyms: | Glycine, 2-(p-fluorophenyl)-,DL- (8CI);2-Amino-2-(4-fluorophenyl)acetic acid;DL-2-(p-Fluorophenyl)glycine;DL-a-Amino-p-fluorophenylacetic acid;Glycine, 2-(p-fluorophenyl)-;NSC 101466;4-Fluoro-DL-alpha-phenylglycine; |
| EINECS: | 230-724-4 |
| Density: | 1.347 g/cm3 |
| Melting Point: | ≥300 °C(lit.) |
| Boiling Point: | 289.9 °C at 760 mmHg |
| Flash Point: | 129.1 °C |
| Appearance: | Pale yellow powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 63.32000 |
| LogP: | 1.61040 |
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Specification
The Benzeneacetic acid, a-amino-4-fluoro-, with the CAS registry number 7292-73-1, is also known as 4-Fluorophenylglycine. It belongs to the product categories of Pharmaceutical Raw Materials; Amino Acids Series; Pharmacetical; Fluorobenzene. Its EINECS number is 230-724-4. This chemical's molecular formula is C8H8FNO2 and formula weight is 169.15. What's more, its IUPAC name is 2-amino-2-(4-fluorophenyl)acetic acid. You should not breathe dust. When using it, you should avoid contact with skin and eyes.
Physical properties of Benzeneacetic acid, a-amino-4-fluoro- are: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.51; (4)ACD/LogD (pH 7.4): -1.51; (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; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 40.89 cm3; (15)Molar Volume: 125.5 cm3; (16)Surface Tension: 54.1 dyne/cm; (17)Density: 1.347 g/cm3; (18)Flash Point: 129.1 °C; (19)Enthalpy of Vaporization: 55.89 kJ/mol; (20)Boiling Point: 289.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000988 mmHg at 25°C.
Preparation: this chemical can be prepared by benzylamino-(4-fluoro-phenyl)-acetic acid by heating. This reaction will need reagent hydrazine hydrate, NaOH and solvent H2O, various solvent(s) with the reaction time of 10 hours. It's a reaction of hydrogenolysis with the catalyst Pd/C. The yield is about 77%.
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Uses of Benzeneacetic acid, a-amino-4-fluoro-: it can be used to produce (2RS)-N-acetyl-a-(p-fluorophenyl)glycine at the temperature of -5 - 20°C. It will need reagent NaHCO3 and solvent H2O, acetone with the reaction time of 3 hours. The yield is about 75%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(C(=O)O)N)F
(2)InChI: InChI=1S/C8H8FNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
(3)InChIKey: JKFYKCYQEWQPTM-UHFFFAOYSA-N