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54186-68-4

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Basic Information
CAS No.: 54186-68-4
Name: 2,2-dimethyl-5-nitro-1,3-benzodioxole
Article Data: 9
Molecular Structure:
Molecular Structure of 54186-68-4 (2,2-dimethyl-5-nitro-1,3-benzodioxole)
Formula: C9H9NO4
Molecular Weight: 195.175
Synonyms: 1,3-benzodioxole, 2,2-dimethyl-5-nitro-; 2,2-Dimethyl-5-nitro-benzo[1,3]dioxole
Density: 1.293 g/cm3
Boiling Point: 275.6 °C at 760 mmHg
Flash Point: 125.3 °C
PSA: 64.28000
LogP: 2.62530
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Specification

The CAS registry number of 2,2-Dimethyl-5-nitro-benzo[1,3]dioxole is 54186-68-4. This chemical is also known as 1,3-Benzodioxole, 2,2-dimethyl-5-nitro- and 2,2-Dimethyl-5-nitrobenzo[d]1,3-dioxolene. Its molecular formula is C9H9NO4 and molecular weight is 195.1721. Its systematic name is called 2,2-dimethyl-5-nitro-1,3-benzodioxole.

Physical properties about this chemical are: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Index of Refraction: 1.553; (7)Molar Refractivity: 48.28 cm3; (8)Molar Volume: 150.8 cm3; (9)Surface Tension: 49.9 dyne/cm; (10)Density: 1.293 g/cm3; (11)Flash Point: 125.3 °C; (12)Enthalpy of Vaporization: 49.33 kJ/mol; (13)Boiling Point: 275.6 °C at 760 mmHg; (14)Vapour Pressure: 0.00849 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2-dimethyl-benzo[1,3]dioxole. This reaction will need reagent 60 percent nitric acid. The reaction time is 1 hour with reaction temperature of 50 °C. The yield is about 95 %.

2,2-Dimethyl-5-nitro-benzo[1,3]dioxole can be prepared by 2,2-dimethyl-benzo[1,3]dioxole

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc2OC(Oc2c1)(C)
(2)InChI: InChI=1/C9H9NO4/c1-9(2)13-7-4-3-6(10(11)12)5-8(7)14-9/h3-5H,1-2H3
(3)InChIKey: XCEHELWIDYNWCU-UHFFFAOYAY