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| CAS No.: | 201166-22-5 |
|---|---|
| Name: | 2,2-Dimethyl-4-isopropyl-1,3-benzodioxole (Propofol Impurity L) |
| Molecular Structure: | |
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| Formula: | C12H16O2 |
| Molecular Weight: | 192.258 |
| Synonyms: | 4-Isopropyl-2,2-dimethylbenzo[d][1,3]dioxole; |
| Density: | 1.017 g/cm3 |
| Boiling Point: | 240.507 °C at 760 mmHg |
| Flash Point: | 104.109 °C |
| PSA: | 18.46000 |
| LogP: | 3.31730 |
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3-isopropylbenzene-1,2-diol
- 201166-22-5
2,2-dimethyl-4-(1-methylethyl)-1,3-benzodioxole
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate In acetone at 0 - 20℃; for 16h; | 71% |
- 88-69-7
2-(1-methylethyl)phenol
- 201166-22-5
2,2-dimethyl-4-(1-methylethyl)-1,3-benzodioxole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: sodium hydroxide / N,N-dimethyl-formamide / 0.25 h / 20 °C 1.2: 1.17 h / 20 °C 2.1: n-butyllithium / tetrahydrofuran / 0.5 h / 0 - 20 °C / Inert atmosphere 2.2: 0 - 20 °C / Inert atmosphere 3.1: acetic acid / 0.5 h / 0 °C 3.2: 4 h / 0 - 20 °C 4.1: toluene-4-sulfonic acid / methanol / 6 h / 20 °C 5.1: boron trifluoride diethyl etherate / acetone / 16 h / 0 - 20 °C View Scheme |
- 201166-22-5
2,2-dimethyl-4-(1-methylethyl)-1,3-benzodioxole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: acetic acid / 0.5 h / 0 °C 1.2: 4 h / 0 - 20 °C 2.1: toluene-4-sulfonic acid / methanol / 6 h / 20 °C 3.1: boron trifluoride diethyl etherate / acetone / 16 h / 0 - 20 °C View Scheme |
- 74931-59-2
1-isopropyl-2-(methoxymethoxy)benzene
- 201166-22-5
2,2-dimethyl-4-(1-methylethyl)-1,3-benzodioxole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: n-butyllithium / tetrahydrofuran / 0.5 h / 0 - 20 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 2.1: acetic acid / 0.5 h / 0 °C 2.2: 4 h / 0 - 20 °C 3.1: toluene-4-sulfonic acid / methanol / 6 h / 20 °C 4.1: boron trifluoride diethyl etherate / acetone / 16 h / 0 - 20 °C View Scheme |
- Total:29 Page 1 of 1 1
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Specification
The 2,2-Dimethyl-4-isopropyl-1,3-benzodioxole, with the CAS registry number 201166-22-5, is also known as 4-Isopropyl-2,2-dimethylbenzo[d][1,3]dioxole. It belongs to the product categories of Chemical Impurities; Impurities; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C12H16O2 and molecular weight is 192.11. What's more, its systematic name is 4-Isopropyl-2,2-dimethyl-1,3-benzodioxole.
Physical properties of 2,2-Dimethyl-4-isopropyl-1,3-benzodioxole are: (1)ACD/LogP: 4.399; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.40; (4)ACD/LogD (pH 7.4): 4.40; (5)ACD/BCF (pH 5.5): 1298.21; (6)ACD/BCF (pH 7.4): 1298.21; (7)ACD/KOC (pH 5.5): 5890.21; (8)ACD/KOC (pH 7.4): 5890.21; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 55.921 cm3; (15)Molar Volume: 189.098 cm3; (16)Polarizability: 22.169×10-24cm3; (17)Surface Tension: 35.2 dyne/cm; (18)Density: 1.017 g/cm3; (19)Flash Point: 104.109 °C; (20)Enthalpy of Vaporization: 45.807 kJ/mol; (21)Boiling Point: 240.507 °C at 760 mmHg; (22)Vapour Pressure: 0.06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)c1cccc2OC(C)(C)Oc12
(2)Std. InChI: InChI=1S/C12H16O2/c1-8(2)9-6-5-7-10-11(9)14-12(3,4)13-10/h5-8H,1-4H3
(3)Std. InChIKey: DHDJXCHGRUOYCV-UHFFFAOYSA-N