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| CAS No.: | 21943-50-0 |
|---|---|
| Name: | 2-BROMOCYCLOPENTANONE |
| Molecular Structure: | |
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| Formula: | C5H7BrO |
| Molecular Weight: | 163.01 |
| Synonyms: | 2-bromocyclopentan-1-one; |
| EINECS: | 825-901-3 |
| Density: | 1.637 g/cm3 |
| Melting Point: | 165-170 °C (decomp) |
| Boiling Point: | 189.462 °C at 760 mmHg |
| Flash Point: | 91.272 °C |
| PSA: | 17.07000 |
| LogP: | 1.50290 |
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Specification
The 2-Bromocyclopentanone, with the CAS registry number 21943-50-0, has the systematic name of cyclopentanone, 2-bromo-. It belongs to the category of API intermediates. And the molecular formula of the chemical is C5H7BrO.
The characteristics of 2-Bromocyclopentanone are as followings: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 44; (8)ACD/KOC (pH 7.4): 44; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 30.975 cm3; (15)Molar Volume: 99.575 cm3; (16)Polarizability: 12.28×10-24cm3; (17)Surface Tension: 44.097 dyne/cm; (18)Density: 1.637 g/cm3; (19)Flash Point: 91.272 °C; (20)Enthalpy of Vaporization: 42.567 kJ/mol; (21)Boiling Point: 189.462 °C at 760 mmHg; (22)Vapour Pressure: 0.569 mmHg at 25°C.
Preparation of 2-Bromocyclopentanone: This chemical can be prepared by cyclopentanone. The reaction will need reagent 3-bromo-6-chloroimidazo<1,2-b>pyridazine hydrobromide-bromine complex. The reaction time is 0.5 hours with ambient temperature, and the yield is about 92%.
Uses of pyrrolidine-2-thione: It can react with pyrrolidine-2-thione to produce 2-[(3,4-Dihydro-3H-pyrrol-2-yl)thio]-1-cyclopentanon. This reaction will need reagent CHCl3. The reaction time is 20 minutes with temperature of 20°C, and the yield is about 86%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrC1C(=O)CCC1
(2)InChI: InChI=1/C5H7BrO/c6-4-2-1-3-5(4)7/h4H,1-3H2
(3)InChIKey: KZBPPOPPFUDSOP-UHFFFAOYAS