Name: 3-AMINO-3-(2-FLUORO-PHENYL)-PROPIONIC ACID
SKU: 117391-49-8

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Basic Information

Molecular Structure:
CAS No.:	117391-49-8
Name:	3-AMINO-3-(2-FLUORO-PHENYL)-PROPIONIC ACID
Article Data:	9

Formula:	C₉H₁₀FNO₂
Molecular Weight:	183.182
Synonyms:	3-Amino-3-(2-fluorophenyl)propionicacid;
EINECS:	604-604-1
Density:	1.289 g/cm³
Melting Point:	222-224 °C
Boiling Point:	302.6 °C at 760 mmHg
Flash Point:	136.8 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
PSA:	63.32000
LogP:	2.00050

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Specification

The 3-Amino-3-(2-fluorophenyl)propanoic acid is an organic compound with the formula C₉H₁₀FNO₂. The IUPAC name of this chemical is 3-amino-3-(2-fluorophenyl)propanoic acid. With the CAS registry number 117391-49-8, it is also named as benzenepropanoic acid, β-amino-2-fluoro-. The product's category is B-Amino.

Physical properties about 3-Amino-3-(2-fluorophenyl)propanoic acid are: (1)ACD/LogP: 0.96; (2)ACD/LogD (pH 5.5): -1.53; (3)ACD/LogD (pH 7.4): -1.55; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 29.54 Å²; (12)Index of Refraction: 1.554; (13)Molar Refractivity: 45.53 cm³; (14)Molar Volume: 142 cm³; (15)Polarizability: 18.05×10^-24cm³; (16)Surface Tension: 51.4 dyne/cm; (17)Density: 1.289 g/cm³; (18)Flash Point: 136.8 °C; (19)Enthalpy of Vaporization: 57.32 kJ/mol; (20)Boiling Point: 302.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000434 mmHg at 25°C.

Uses of 3-Amino-3-(2-fluorophenyl)propanoic acid: it can be used to produce b-(N-phenylacetylamino)-b-(2-fluorophenyl)propionic acid at temperature of -5 °C. It will need reagent triethylamine and solvent H₂O, acetone with reaction time of 2 hours. The yield is about 65%.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccccc1C(N)CC(=O)O
(2)InChI: InChI=1/C9H10FNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
(3)InChIKey: RSCLTSJQAQBNCE-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
(5)Std. InChIKey: RSCLTSJQAQBNCE-UHFFFAOYSA-N