3-[2-NITRO-4-(TRIFLUOROMETHYL)ANILINO]PROPANOIC ACID

The β-Alanine,N-[2-nitro-4-(trifluoromethyl)phenyl]-, with the CAS registry number 37040-43-0, has the systematic name of N-[2-nitro-4-(trifluoromethyl)phenyl]-β-alanine. It is a kind of irritant organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₀H₉F₃N₂O₄.

The characteristics of β-Alanine,N-[2-nitro-4-(trifluoromethyl)phenyl]- are as followings: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): -0.15; (5)ACD/BCF (pH 5.5): 5.55; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 56.06; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 75.36 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 58.21 cm³; (15)Molar Volume: 181.8 cm³; (16)Polarizability: 23.07×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.529 g/cm³; (19)Flash Point: 207.2 °C; (20)Enthalpy of Vaporization: 70.92 kJ/mol; (21)Boiling Point: 419 °C at 760 mmHg; (22)Vapour Pressure: 9.04E-08 mmHg at 25°C. 

Preparation of β-Alanine,N-[2-nitro-4-(trifluoromethyl)phenyl]-: This chemical can be prepared by 1-chloro-2-nitro-4-trifluoromethyl-benzene and b-alanine. The reaction will need reagent Et₃N, and the menstruum ethanol. The reaction time is 20 hours with heating, and the yield is about 88.4%. 

Uses of β-Alanine,N-[2-nitro-4-(trifluoromethyl)phenyl]-: It can be used to produce 3-(2-amino-4-trifluoromethyl-phenylamino)-proπonic acid. This reaction will need reagent H₂, catalyst 10% Pd/C, and the menstruum ethanol. The reaction time is 0.5 hours with ambient temperature, and the yield is about 95%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1ccc(NCCC(=O)O)c(c1)[N+]([O-])=O
(2)InChI: InChI=1/C10H9F3N2O4/c11-10(12,13)6-1-2-7(8(5-6)15(18)19)14-4-3-9(16)17/h1-2,5,14H,3-4H2,(H,16,17)
(3)InChIKey: FRTPACJKQFUDEY-UHFFFAOYAG