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Name |
4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)phenylamine |
EINECS | N/A |
CAS No. | 123066-64-8 | Density | 1.52 g/cm3 |
PSA | 43.84000 | LogP | 4.07330 |
Solubility | N/A | Melting Point |
140-142 °C |
Formula | C11H7F6N3 | Boiling Point | 298.4°C at 760 mmHg |
Molecular Weight | 295.187 | Flash Point | 134.3°C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
benzenamine, 4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-; |
Article Data | 4 |
The 4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)phenylamine, with the cas registry number 123066-64-8, is also called benzenamine, 4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-. And the molecular formula of the chemical is C11H7F6N3.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.53; (6)ACD/BCF (pH 7.4): 30.57; (7)ACD/KOC (pH 5.5): 401.95; (8)ACD/KOC (pH 7.4): 402.51; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 21.06 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 57.35 cm3; (15)Molar Volume: 193.1 cm3; (16)Polarizability: 22.73×10-24cm3; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 134.3 °C; (20)Enthalpy of Vaporization: 53.83 kJ/mol; (21)Boiling Point: 298.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00127 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c2nn(c1ccc(N)cc1)c(c2)C(F)(F)F
(2)InChI: InChI=1/C11H7F6N3/c12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-5H,18H2
(3)InChIKey: XOXBUERZFCPKDR-UHFFFAOYAU