CAS No.69756-53-2,HALOFANTRINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	69756-53-2
Name:	HALOFANTRINE

Formula:	C₂₆H₃₀Cl₂F₃NO
Molecular Weight:	500.432
Synonyms:	3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;Halfan;Halofantrine;dl-WR 171669;1-(1,3-Dichloro-6-trifluoromethyl-9-phenanthryl)-3-di(n-butyl)aminopropanol;3-(Dibutylamino)-1-(1,3-dichlor-6-(trifluormethyl)-9-phenanthryl)propanol;1,3-Dichloro-a-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrenemethanol;9-phenanthrenemethanol, 1,3-dichloro-a-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-;(1S)-3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;
EINECS:	274-104-1
Density:	1.244 g/cm³
Melting Point:	136-138oC
Boiling Point:	596.2 °C at 760 mmHg
Flash Point:	314.4 °C
Solubility:	0.59mg/L(37 oC)
Appearance:	White solid
PSA:	23.47000
LogP:	8.64430

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Specification

The Halofantrine HCl, with the CAS registry number 69756-53-2 and EINECS registry number 274-104-1, has the systematic name of 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₂₆H₃₀Cl₂F₃NO.

The characteristics of Halofantrine HCl are as followings: (1)ACD/LogP: 8.72; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.68; (4)ACD/LogD (pH 7.4): 6.74; (5)ACD/BCF (pH 5.5): 2278.49; (6)ACD/BCF (pH 7.4): 26275.09; (7)ACD/KOC (pH 5.5): 1207.63; (8)ACD/KOC (pH 7.4): 13926.19; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 12.47 Å²; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 133.21 cm³; (15)Molar Volume: 401.9 cm³; (16)Polarizability: 52.8×10^-24cm³; (17)Surface Tension: 41.4 dyne/cm; (18)Density: 1.244 g/cm³; (19)Flash Point: 314.4 °C; (20)Enthalpy of Vaporization: 93.42 kJ/mol; (21)Boiling Point: 596.2 °C at 760 mmHg; (22)Vapour Pressure: 4.62E-15 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c3ccc2c(cc1c(Cl)cc(Cl)cc1c2c3)C(O)CCN(CCCC)CCCC
(2)InChI: InChI=1/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
(3)InChIKey: FOHHNHSLJDZUGQ-UHFFFAOYAC