The Masoprocol, with the CAS registry number 27686-84-6 and EINECS registry number 248-606-6, has the systematic name of 4,4'-(2,3-dimethylbutane-1,4-diyl)dibenzene-1,2-diol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C18H22O4.
The characteristics of Masoprocol are as followings: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 390.1; (6)ACD/BCF (pH 7.4): 385.63; (7)ACD/KOC (pH 5.5): 2490.88; (8)ACD/KOC (pH 7.4): 2462.34; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 36.92 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 86.26 cm3; (15)Molar Volume: 243.4 cm3; (16)Polarizability: 34.19×10-24cm3; (17)Surface Tension: 57.3 dyne/cm; (18)Density: 1.241 g/cm3; (19)Flash Point: 247.8 °C; (20)Enthalpy of Vaporization: 83.1 kJ/mol; (21)Boiling Point: 526.5 °C at 760 mmHg; (22)Vapour Pressure: 1.06E-11 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc1ccc(cc1O)CC(C)C(C)Cc2ccc(O)c(O)c2
(2)InChI: InChI=1/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
(3)InChIKey: HCZKYJDFEPMADG-UHFFFAOYAE
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