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CAS No.: | 214759-21-4 |
---|---|
Name: | 2,4,6-TRIFLUOROBENZYL AMINE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C7H6F3N |
Molecular Weight: | 161.127 |
Synonyms: | (2,4,6-Trifluorophenyl)methanamine; |
Density: | 1.32 g/cm3 |
Boiling Point: | 164.8 °C at 760 mmHg |
Flash Point: | 63 °C |
Solubility: | Slightly Soluble in water (1.2 g/L) (25°C). |
Hazard Symbols: | Xi |
Risk Codes: | 34 |
Safety: | 20-26-36/37/39-45 |
Transport Information: | UN 2735 |
PSA: | 26.02000 |
LogP: | 2.26290 |
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The 2,4,6-Trifluorobenzyl amine, with CAS registry number 214759-21-4, belongs to the following product category: Halide. It has the systematic name of 1-(2,4,6-trifluorophenyl)methanamine. Besides this, it is also called 2,4,6-Trifluorobenzyl amine. And the chemical formula of this chemical is C7H6F3N.
Physical properties of 2,4,6-Trifluorobenzyl amine: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.36; (4)ACD/LogD (pH 7.4): 0.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 10.69; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.48; (14)Molar Refractivity: 34.68 cm3; (15)Molar Volume: 122 cm3; (16)Polarizability: 13.75×10-24cm3; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 63 °C; (20)Enthalpy of Vaporization: 40.13 kJ/mol; (21)Boiling Point: 164.8 °C at 760 mmHg; (22)Vapour Pressure: 1.93 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(F)cc(F)c1CN
(2)InChI: InChI=1/C7H6F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H,3,11H2
(3)InChIKey: RCHOKTKXVKKNBC-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C7H6F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H,3,11H2
(5)Std. InChIKey: RCHOKTKXVKKNBC-UHFFFAOYSA-N