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CAS No.: | 37040-43-0 |
---|---|
Name: | 3-[2-NITRO-4-(TRIFLUOROMETHYL)ANILINO]PROPANOIC ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C10H9F3N2O4 |
Molecular Weight: | 278.188 |
Synonyms: | 3-[2-Nitro-4-(trifluoromethyl)anilino]propionicacid;N-[2-nitro-4-(trifluoromethyl)phenyl]-β-alanine;β-alanine, N-[2-nitro-4-(trifluoromethyl)phenyl]-; |
Density: | 1.529 g/cm3 |
Melting Point: | 128-131°C |
Boiling Point: | 419 °C at 760 mmHg |
Flash Point: | 207.2 °C |
Hazard Symbols: | Xi |
PSA: | 95.15000 |
LogP: | 3.09640 |
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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