The 1,2,3-Trifluoro-5-methoxy-4-nitrobenzene, with cas registry number of 925890-13-7, has its molecular formula of C7H4F3NO3. And it is also can be called as Methyl 3,4,5-trifluoro-2-nitrophenyl ether.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.31; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 55.05Å2; (9)Index of Refraction: 1.484; (10)Molar Refractivity: 39.45 cm3; (11)Molar Volume: 137.9 cm3; (12)Polarizability: 15.64×10-24cm3; (13)Surface Tension: 37.2 dyne/cm; (14)Density: 1.501 g/cm3; (15)Flash Point: 109.8 °C; (16)Enthalpy of Vaporization: 47.56 kJ/mol; (17)Boiling Point: 258 °C at 760 mmHg; (18)Vapour Pressure: 0.0227 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1cc(F)c(F)c(F)c1N(=O)=O
(2)InChI: InChI=1/C7H4F3NO3/c1-14-4-2-3(8)5(9)6(10)7(4)11(12)13/h2H,1H3
(3)InChIKey: ZSOYSDLZDZGEFC-UHFFFAOYAY
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