Masoprocol supplier | CasNO.27686-84-6

Name
Masoprocol
EINECS 248-606-6
CAS No. 27686-84-6
Article Data17
CAS DataBase
Density 1.241 g/cm³
Solubility slightly soluble in water.
Melting Point 185.5°C
Formula C₁₈H₂₂O₄
Boiling Point 526.5 °C at 760 mmHg
Molecular Weight 302.37
Flash Point 247.8 °C
Transport Information
Appearance crystals
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,2-Benzenediol,4,4'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)- (9CI);Pyrocatechol, 4,4'-(2,3-dimethyltetramethylene)di-,meso- (8CI);Actinex;CHX 100;Masoprocol;meso-NDGA;meso-Nordihydroguaiareticacid;4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-;4,4'-(2,3-Dimethyl-1,4-butanediyl)bis[1,2-benzenediol];4,4'-(2,3-Dimethylbutane-1,4-diyl)dibenzene-1,2-diol;
PSA 80.92000
LogP 3.56640

Masoprocol Specification

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

Product Name

Masoprocol

Masoprocol Specification

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