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CAS No.: | 116369-23-4 |
---|---|
Name: | 2-fluoro-3-trifluoromethoxy aniline |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C7H5F4NO |
Molecular Weight: | 195.116 |
Synonyms: | 3-Amino-4-fluoro(trifluoromethoxy)benzene;benzenamine, 2-fluoro-3-(trifluoromethoxy)-; |
Density: | 1.431 g/cm3 |
Boiling Point: | 185.5 °C at 760 mmHg |
Flash Point: | 66 °C |
Solubility: | Insoluble in water. |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 35.25000 |
LogP: | 2.88770 |
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The 2-Fluoro-3-(trifluoromethoxy)aniline, with the CAS registry number 116369-23-4, is also called benzenamine, 2-fluoro-3-(trifluoromethoxy)-. And the molecular formula of the chemical is C7H5F4NO.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.16; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 35.25 Å2; (9)Index of Refraction: 1.464; (10)Molar Refractivity: 37.61 cm3; (11)Molar Volume: 136.3 cm3; (12)Polarizability: 14.91×10-24cm3; (13)Surface Tension: 30.5 dyne/cm; (14)Density: 1.431 g/cm3; (15)Flash Point: 66 °C; (16)Enthalpy of Vaporization: 42.17 kJ/mol; (17)Boiling Point: 185.5 °C at 760 mmHg; (18)Vapour Pressure: 0.694 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(c(c(c1)OC(F)(F)F)F)N
(2)InChI: InChI=1/C7H5F4NO/c8-6-4(12)2-1-3-5(6)13-7(9,10)11/h1-3H,12H2
(3)InChIKey: LSRVHFQASBQSGA-UHFFFAOYAL