Tocofibrate

Molecule structure of Tocofibrate (CAS NO.50465-39-9) :

IUPAC Name: [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(4-chlorophenoxy)-2-methylpropanoate 
Molecular Weight: 627.33636 g/mol
Molecular Formula: C₃₉H₅₉ClO₄
Density: 1.019 g/cm³ 
Boiling Point: 670.7 °C at 760 mmHg 
Flash Point: 150.8 °C
Index of Refraction: 1.512
Molar Refractivity: 184.9 cm³
Molar Volume: 615.3 cm³
Polarizability: 73.3×10^-24 cm³
Surface Tension: 36.4 dyne/cm 
Enthalpy of Vaporization: 98.55 kJ/mol
Vapour Pressure: 7.48E-18 mmHg at 25 °C
XLogP3-AA: 13.7 
H-Bond Acceptor: 4
Rotatable Bond Count: 17
Exact Mass: 626.410188
MonoIsotopic Mass: 626.410188
Topological Polar Surface Area: 44.8
Heavy Atom Count: 44
Complexity: 851
Defined Atom StereoCenter Count: 3
Canonical SMILES: CC1=C2C(=C(C(=C1C)OC(=O)C(C)(C)OC3=CC=C(C=C3)Cl)C)CCC(O2)(C)CCCC(C)CCCC
(C)CCCC(C)C
Isomeric SMILES: CC1=C2C(=C(C(=C1C)OC(=O)C(C)(C)OC3=CC=C(C=C3)Cl)C)CC[C@@](O2)(C)CCC[C@H]
(C)CCC[C@H](C)CCCC(C)C
InChI: InChI=1S/C39H59ClO4/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-24-39(10)25-23-34-31(7)35(29(5)30(6)36(34)44-39)42-37(41)38(8,9)43-33-21-19-32(40)20-22-33/h19-22,26-28H,11-18,23-25H2,1-10H3/t27-,28-,39-/m1/s1
InChIKey of Tocofibrate (CAS NO.50465-39-9) : VPRFDABTJNLKKR-XHZSPPMBSA-N

Mildly toxic by ingestion. When heated to decomposition it emits toxic fumes of Cl⁻.

 Tocofibrate (CAS NO.50465-39-9) is also called Tocoferol 2-(p-chlorophenoxy)-2-methylpropionate ; Tocofibrato ; Tocofibrato [INN-Spanish] ; Tocofibrato [Spanish] ; Tocofibratum ; Tocofibratum [INN-Latin] ; 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanyl 2-(p-chlorophenoxy)-2-methylpropionate ; Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, (2R(4R,8R))- .