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CAS No.: | 20769-85-1 |
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Name: | 2-Bromoisobutyryl Bromide |
Molecular Structure: | |
Formula: | C4H6Br2O |
Molecular Weight: | 229.899 |
Synonyms: | Propionylbromide, 2-bromo-2-methyl- (8CI);2-Bromo-2-methylpropanoyl bromide;2-Bromoisobutanoyl bromide;2-Bromoisobutyryl bromide;Bromodimethylacetylbromide;a-Bromoisobutyryl bromide;2-Bromoisobutyrylbromide; |
EINECS: | 244-017-3 |
Density: | 1.946 g/cm3 |
Boiling Point: | 163 °C at 760 mmHg |
Flash Point: | 61.8 °C |
Solubility: | reacts |
Appearance: | colourless liquid |
Hazard Symbols: | C |
Risk Codes: | 22-34 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3265 8/PG 2 |
PSA: | 17.07000 |
LogP: | 2.08140 |
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The Propanoyl bromide,2-bromo-2-methyl-, with the CAS registry number 20769-85-1, is also known as 2-Bromoisobutyryl bromide. Its EINECS registry number is 244-017-3. This chemical's molecular formula is C4H6Br2O and molecular weight is 229.90. What's more, both its IUPAC name and systematic name are the same which is called 2-Bromo-2-methylpropanoyl bromide. It should be stored in a cool, dry and well-ventilated place. This chemical can be prepared by bromine with isobutyric acid. This reaction needs reagent phosphorus at temperature of 100 °C. The reaction time is 6 hours.
Physical properties about Propanoyl bromide,2-bromo-2-methyl- are: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 20.07; (6)ACD/BCF (pH 7.4): 20.07; (7)ACD/KOC (pH 5.5): 297.86; (8)ACD/KOC (pH 7.4): 297.86; (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: 1.522; (14)Molar Refractivity: 36.03 cm3; (15)Molar Volume: 118 cm3; (16)Surface Tension: 39.3 dyne/cm; (17)Density: 1.946 g/cm3; (18)Flash Point: 61.8 °C; (19)Enthalpy of Vaporization: 39.95 kJ/mol; (20)Boiling Point: 163 °C at 760 mmHg; (21)Vapour Pressure: 2.11 mmHg at 25 °C.
Uses of Propanoyl bromide,2-bromo-2-methyl-: (1) it is used as organic synthesis intermediates; (2) it is used to produce other chemicals. For example, it can react with Prop-2-en-1-ol to get a-Bromo-isobutyric acid allyl ester. The reaction occurs with reagent NEt3 and solvent tetrahydrofuran. The yield is 98 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin or other mucous membranes and may destroy living tissue on contacting. What's more, it may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes or skin, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: BrC(C(Br)=O)(C)C
(2) InChI: InChI=1S/C4H6Br2O/c1-4(2,6)3(5)7/h1-2H3
(3) InChIKey: YOCIJWAHRAJQFT-UHFFFAOYSA-N