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| CAS No.: | 20469-89-0 |
|---|---|
| Name: | 2-Bromoisobutyrylchloride |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C4H6BrClO |
| Molecular Weight: | 185.448 |
| Synonyms: | Propionylchloride, 2-bromo-2-methyl- (8CI);2-Bromo-2-methylpropanoyl chloride;α-Bromoisobutyric acid chloride;α-Bromoisobutyryl chloride; |
| EINECS: | 822-715-4 |
| Density: | 1.595 g/cm3 |
| Boiling Point: | 149.338 °C at 760 mmHg |
| Flash Point: | 44.118 °C |
| PSA: | 17.07000 |
| LogP: | 1.92530 |
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Specification
The 2-Bromo-2-methylpropionyl chloride, with the CAS registry number 20469-89-0, is also known as α-Bromoisobutyric acid chloride. This chemical's molecular formula is C4H6BrClO and molecular weight is 185.45. What's more, its systematic name is 2-Bromo-2-methylpropanoyl chloride.
Physical properties of 2-Bromo-2-methylpropionyl chloride are: (1)ACD/LogP: 1.851; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 15.03; (6)ACD/BCF (pH 7.4): 15.03; (7)ACD/KOC (pH 5.5): 242.19; (8)ACD/KOC (pH 7.4): 242.19; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.482; (14)Molar Refractivity: 33.157 cm3; (15)Molar Volume: 116.297 cm3; (16)Polarizability: 13.144×10-24cm3; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 1.595 g/cm3; (19)Flash Point: 44.118 °C; (20)Enthalpy of Vaporization: 38.625 kJ/mol; (21)Boiling Point: 149.338 °C at 760 mmHg; (22)Vapour Pressure: 4.05 mmHg at 25°C.
Uses of 2-Bromo-2-methylpropionyl chloride: it can be used to produce alpha-bromo-isobutyric acid phenyl ester at the temperature of 0 - 5 °C. It will need regent pyridine. The yield is about 75%.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(Cl)=O)(C)C
(2)Std. InChI: InChI=1S/C4H6BrClO/c1-4(2,5)3(6)7/h1-2H3
(3)Std. InChIKey: VUNWOWKGBXOBGY-UHFFFAOYSA-N