(2-NITRO-4-TRIFLUOROMETHYL-PHENYLAMINO)-ACETIC ACID

The 2-[[2-Nitro-4-(trifluoromethyl)phenyl]amino]acetate, with the CAS registry number 1428-53-1, is also known as {[2-Nitro-4-(trifluoromethyl)phenyl]amino}acetate. This chemical's molecular formula is C₉H₇F₃N₂O₄ and molecular weight is 263.1507. What's more, its IUPAC name is 2-[2-Nitro-4-(trifluoromethyl)anilino]acetate.

Physical properties about 2-[[2-Nitro-4-(trifluoromethyl)phenyl]amino]acetate are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): -1.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.04; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 86.36 Å²; (13)Flash Point: 202.7 °C; (14)Enthalpy of Vaporization: 70.01 kJ/mol; (15)Boiling Point: 411.5 °C at 760 mmHg; (16)Vapour Pressure: 1.65E-07 mmHg at 25 °C.

Preparation of 2-[[2-Nitro-4-(trifluoromethyl)phenyl]amino]acetate: this chemical is prepared by reaction of 1-Chloro-2-nitro-4-trifluoromethyl-benzene with Glycine by heating. The reaction needs reagent K₂CO₃ and solvent Ethanol. The reaction time is 24 hours. The yield is about 58 %.

Uses of 2-[[2-Nitro-4-(trifluoromethyl)phenyl]amino]acetate: it is used to produce other chemicals. For example, it is used to produce (2-Nitro-4-trifluoromethyl-phenylamino)-acetic acid methyl ester by heating. The reaction needs reagent HCl. The reaction time is 5 hours. The yield is about 94 %.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1ccc(NCC([O-])=O)c(c1)[N+]([O-])=O
(2) InChI: InChI=1/C9H7F3N2O4/c10-9(11,12)5-1-2-6(13-4-8(15)16)7(3-5)14(17)18/h1-3,13H,4H2,(H,15,16)/p-1
(3) InChIKey: DBPSLLDEGNZGLQ-REWHXWOFAE