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CAS No.: | 137-18-8 |
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Name: | P-XYLOQUINONE |
Article Data: | 135 |
Molecular Structure: | |
Formula: | C8H8O2 |
Molecular Weight: | 136.15 |
Synonyms: | Phlorone;p-Benzoquinone,2,5-dimethyl- (8CI);2,5-Dimethyl-1,4-benzoquinone;2,5-Dimethyl-2,5-cyclohexadiene-1,4-dione;2,5-Dimethyl-p-benzoquinone;2,5-Dimethyl-p-quinone;2,5-Dimethylbenzoquinone;2,5-Xyloquinone;3,6-Dimethyl-p-benzoquinone;DMBQ; |
EINECS: | 205-283-6 |
Density: | 1.115 g/cm3 |
Melting Point: | 123-125 °C |
Boiling Point: | 200.9 °C at 760 mmHg |
Flash Point: | 71.1 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 26-37/39 |
Transport Information: | UN 2811 6.1/PG 3 |
PSA: | 34.14000 |
LogP: | 1.03080 |
The CAS registry number of p-Xyloquinone is 137-18-8. Its EINECS registry number is 205-283-6. In addition, the molecular formula is C8H8O2 and the molecular weight is 136.16. The IUPAC name is 2,5-dimethylcyclohexa-2,5-diene-1,4-dione. What's more, it is a kind of yellow to brown crystalline powder and should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 1.45; (2)ACD/LogD (pH 5.5): 1.45; (3)ACD/LogD (pH 7.4): 1.45; (4)ACD/BCF (pH 5.5): 7.39; (5)ACD/BCF (pH 7.4): 7.39; (6)ACD/KOC (pH 5.5): 145.72; (7)ACD/KOC (pH 7.4): 145.72; (8)#H bond acceptors: 2; (9)Polar Surface Area: 34.14 Å2; (10)Index of Refraction: 1.51; (11)Molar Refractivity: 36.54 cm3; (12)Molar Volume: 122 cm3; (13)Polarizability: 14.48 ×10-24cm3; (14)Surface Tension: 36 dyne/cm; (15)Density: 1.115 g/cm3; (16)Flash Point: 71.1 °C; (17)Enthalpy of Vaporization: 43.71 kJ/mol; (18)Boiling Point: 200.9 °C at 760 mmHg; (19)Vapour Pressure: 0.317 mmHg at 25°C.
Preparation of p-Xyloquinone: it can be prepared by 2,5-dimethyl-phenol. This reaction will need reagents 60 percent H2O2 and phosphomolybdic acid, and solvent acetic acid. The reaction time is 5 hours at reaction temperature of 30 °C. The yield is about 66.9%.
Uses of p-Xyloquinone: it can react with ethoxyethene to get 2-ethoxy-2,3-dihydro-5-hydroxy-4,7-dimethylbenzofuran. This reaction will need solvent benzene. The reaction time is 2 hours with irradiation. The yield is about 37%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1\C(=C/C(=O)/C(=C/1)C)C
(2)Std.InChI: InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3
(3)Std.InChIKey: MYKLQMNSFPAPLZ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 11mg/kg (11mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Bollettino Chimico Farmaceutico. Vol. 97, Pg. 533, 1958. |
mouse | LD50 | oral | 290mg/kg (290mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Bollettino Chimico Farmaceutico. Vol. 97, Pg. 533, 1958. |
mouse | LD50 | subcutaneous | 43mg/kg (43mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Bollettino Chimico Farmaceutico. Vol. 97, Pg. 533, 1958. |
rat | LDLo | oral | 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 39, 1953. |