BETA-FLUORO-DL-ALANINE

The Alanine, 3-fluoro-, with the CAS registry number 43163-93-5, is also known as 3-Fluoro-DL-alanine. This chemical's molecular formula is C₃H₆FNO₂ and molecular weight is 107.08. What's more, its systematic name is 3-Fluoroalanine. Its storage temperature is room temperature. If it is used and stored as specification, it will not decompose and have no hazardous reaction. It should be sealed and stored in cool and dry places.

Physical properties of Alanine, 3-fluoro- are: (1)ACD/LogP: -0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.9; (4)ACD/LogD (pH 7.4): -3.09; (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: 1.428; (14)Molar Refractivity: 21.16 cm³; (15)Molar Volume: 82.1 cm³; (16)Polarizability: 8.39×10^-24 cm³; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.302 g/cm³; (19)Flash Point: 115.2 °C; (20)Enthalpy of Vaporization: 55.58 kJ/mol; (21)Boiling Point: 266.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00242 mmHg at 25 °C.

Preparation: this chemical can be prepared by 2-amino-3-fluoro-propionic acid methyl ester at 100 °C. This reaction will need reagent 36% hydrochloric acid with the reaction time of 1 hour. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(C(=O)O)N)F
(2)Isomeric SMILES: C([C@@H](C(=O)O)N)F
(3)InChI: InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1
(4)InChIKey: UYTSRQMXRROFPU-REOHCLBHSA-N