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| CAS No.: | 3602-55-9 |
|---|---|
| Name: | 2-tert-Butyl-1,4-benzoquinone |
| Molecular Structure: | |
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| Formula: | C10H12O2 |
| Molecular Weight: | 164.204 |
| Synonyms: | p-Benzoquinone,2-tert-butyl- (8CI);p-Benzoquinone, tert-butyl- (7CI);2-tert-Butyl-1,4-benzoquinone;2-tert-Butyl-p-benzoquinone;NSC 124503;tert-Butyl-1,4-benzoquinone;tert-Butyl-p-benzoquinone;tert-Butylbenzoquinone;tert-Butylquinone; |
| EINECS: | 222-757-8 |
| Density: | 1.093 g/cm3 |
| Melting Point: | 54-58 °C(lit.) |
| Boiling Point: | 227.8 °C at 760 mmHg |
| Flash Point: | 82.638 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 34.14000 |
| LogP: | 1.66690 |
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Specification
The 2-tert-Butyl-1,4-benzoquinone, with the CAS registry number 3602-55-9, is also known as tert-Butyl-1,4-benzoquinone. It belongs to the product categories of Benzoquinones; C10; Carbonyl Compounds; Ketones. Its EINECS number is 222-757-8. This chemical's molecular formula is C10H12O2 and molecular weight is 164.20. What's more, its systematic name is 2-(2-Methyl-2-propanyl)-1,4-benzoquinone. Its classification code is Mutation data. It is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from light.
Physical properties of 2-tert-Butyl-1,4-benzoquinone are: (1)ACD/LogP: 2.084; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.58; (6)ACD/BCF (pH 7.4): 22.58; (7)ACD/KOC (pH 5.5): 324.00; (8)ACD/KOC (pH 7.4): 324.00; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 45.33 cm3; (15)Molar Volume: 150.275 cm3; (16)Polarizability: 17.97×10-24cm3; (17)Surface Tension: 40.48 dyne/cm; (18)Density: 1.093 g/cm3; (19)Flash Point: 82.638 °C; (20)Enthalpy of Vaporization: 46.437 kJ/mol; (21)Boiling Point: 227.8 °C at 760 mmHg ; (22)Vapour Pressure: 0.076 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-tert-butyl-benzene-1,4-diol. This reaction will need reagents aq. K2Cr2O7, H2SO4 with the reaction time of 15 min. The yield is about 80%.
Uses of 2-tert-Butyl-1,4-benzoquinone: it can be used to produce 2-tert-butyl-6-p-tolylamino-[1,4]benzoquinone. This reaction will need solvent methanol with the reaction time of 30 min. The yield is about 42%.
![2-tert-Butyl-1,4-benzoquinone can be used to produce 2-tert-butyl-6-p-tolylamino-[1,4]benzoquinone](/UserFilesUpload/Uses of 2-tert-Butyl-1,4-benzoquinone.jpeg)
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1/C=C\C(=O)\C=C\1C(C)(C)C
(2)Std. InChI: InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
(3)Std. InChIKey: NCCTVAJNFXYWTM-UHFFFAOYSA-N