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3117-02-0

Basic Information
CAS No.: 3117-02-0
Name: 2,5-Cyclohexadiene-1,4-dione,2,3-dimethoxy-
Article Data: 31
Cas Database
Molecular Structure:
Molecular Structure of 3117-02-0 (2,5-Cyclohexadiene-1,4-dione,2,3-dimethoxy-)
Formula: C8H8O4
Molecular Weight: 168.149
Synonyms: Quinone,2,3-dimethoxy- (3CI);p-Benzoquinone, 2,3-dimethoxy- (6CI,7CI,8CI);2,3-Dimethoxy-1,4-benzoquinone;2,3-Dimethoxy-p-benzoquinone;2,3-Dimethoxybenzoquinone;2,3-Dimethoxyquinone;NSC 56335;2,3-dimethoxycyclohexa-2,5-diene-1,4-dione;2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-;2,3-Dimethoxy-1,4-benzoquinone;Dimethoxyquinone;
EINECS: 221-489-9
Density: 1.24 g/cm3
Melting Point: 66-67 °C
Boiling Point: 327.3 °C at 760 mmHg
Flash Point: 147.7 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 52.60000
LogP: 0.19880
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Specification

The 2,5-Cyclohexadiene-1,4-dione,2,3-dimethoxy-, with the CAS registry number 3117-02-0 and EINECS registry number 221-489-9, has the systematic name of 2,3-dimethoxycyclohexa-2,5-diene-1,4-dione. It belongs to the following product categories: Anthraquinones, Hydroquinones and Quinones. And the molecular formula of the chemical is C8H8O4.

The characteristics of 2,5-Cyclohexadiene-1,4-dione,2,3-dimethoxy- are as followings: (1)ACD/LogP: -0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.47; (4)ACD/LogD (pH 7.4): -0.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.29; (8)ACD/KOC (pH 7.4): 13.29; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 40.11 cm3; (15)Molar Volume: 135.5 cm3; (16)Polarizability: 15.9×10-24cm3; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 147.7 °C; (20)Enthalpy of Vaporization: 56.96 kJ/mol; (21)Boiling Point: 327.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000204 mmHg at 25°C. 

Uses of 2,5-Cyclohexadiene-1,4-dione,2,3-dimethoxy-: It can react with 3,4-dimethoxy-furan to produce 4,5,9,10-tetramethoxy-11-oxa-tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione. This reaction will need reagent. The reaction time is 20 hours, and the yield is about 88.5%.    

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1/C=C\C(=O)C(\OC)=C1\OC
(2)InChI: InChI=1/C8H8O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3
(3)InChIKey: NADHCXOXVRHBHC-UHFFFAOYAV