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123066-64-8

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Basic Information
CAS No.: 123066-64-8
Name: 4-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)-phenylamine
Article Data: 4
Molecular Structure:
Molecular Structure of 123066-64-8 (4-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)-phenylamine)
Formula: C11H7F6N3
Molecular Weight: 295.187
Synonyms: benzenamine, 4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-;
Density: 1.52 g/cm3
Melting Point: 140-142 °C
Boiling Point: 298.4°C at 760 mmHg
Flash Point: 134.3°C
PSA: 43.84000
LogP: 4.07330
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Specification

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