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| CAS No.: | 33170-72-8 |
|---|---|
| Name: | 2-Bromo-1,1-dimethoxypropane |
| Molecular Structure: | |
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| Formula: | C5H11BrO2 |
| Molecular Weight: | 183.045 |
| Synonyms: | TC-068196; |
| Density: | 1.329 g/cm3 |
| Boiling Point: | 166.263 °C at 760 mmHg |
| Flash Point: | 50.003 °C |
| PSA: | 18.46000 |
| LogP: | 1.38870 |
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Specification
The Propane, 2-bromo-1,1-dimethoxy- with CAS registry number of 33170-72-8 is also known as TC-068196. The IUPAC name is 2-Bromo-1,1-dimethoxypropane. In addition, the formula is C5H11BrO2 and the molecular weight is 183.04.
Physical properties about Propane, 2-bromo-1,1-dimethoxy- are: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 149; (8)ACD/KOC (pH 7.4): 149; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.441; (12)Molar Refractivity: 36.353 cm3; (13)Molar Volume: 137.729 cm3; (14)Surface Tension: 28.176 dyne/cm; (15)Density: 1.329 g/cm3; (16)Flash Point: 50.003 °C; (17)Enthalpy of Vaporization: 38.619 kJ/mol; (18)Boiling Point: 166.263 °C at 760 mmHg; (19)Vapour Pressure: 2.37 mmHg at 25 °C.
Preparation of Propane, 2-bromo-1,1-dimethoxy-: it is prepared by reaction of 1,1-dimethoxy-propane. The reaction needs reagents Br2, NaBr, chlorotrimethylsilane and solvents acetonitrile, methanol at the temperature of 40 °C for 45 minutes. The yield is about 98%.
Uses of Propane, 2-bromo-1,1-dimethoxy-: it is used to produce 4-bromo-3-methoxy-pentanoic acid methyl ester by reaction with ketene. The reaction occurs with catalyst Et2O*BF3 at the tempareture of 5 °C for 30 minutes. The yield is about 85%.
You can still convert the following datas into molecular structure:
1. SMILES:BrC(C)C(OC)OC
2. InChI:InChI=1/C5H11BrO2/c1-4(6)5(7-2)8-3/h4-5H,1-3H3
3. InChIKey:HFTQXLCZRCQAAX-UHFFFAOYAJ
4. Std. InChI:InChI=1S/C5H11BrO2/c1-4(6)5(7-2)8-3/h4-5H,1-3H3
5. Std. InChIKey:HFTQXLCZRCQAAX-UHFFFAOYSA-N