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| CAS No.: | 816-40-0 |
|---|---|
| Name: | 1-Bromo-2-butanone |
| Article Data: | 38 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H7BrO |
| Molecular Weight: | 151.003 |
| Synonyms: | 1-Bromo-2-butanone;2-Oxobutyl bromide;Bromomethyl ethyl ketone;1-bromobutan-2-one;1-Bromo-2-butanone; |
| EINECS: | 212-431-3 |
| Density: | 1.439 g/cm3 |
| Boiling Point: | 155.9 °C at 760 mmHg |
| Flash Point: | 68.3 °C |
| Appearance: | colorless to light yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-27-36/37/39 |
| Transport Information: | UN 1693 |
| PSA: | 17.07000 |
| LogP: | 1.36040 |
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- 14091-67-9
1-(trimethylsilyl)-2-butanone
- 816-40-0
1-Bromo-2-butanone
| Conditions | Yield |
|---|---|
| With bromine In dichloromethane at -78℃; | 95% |
| Conditions | Yield |
|---|---|
| Stage #1: 1-morpholinopropane-1-one; dimethyltitanocene In toluene at 65℃; Schlenk technique; Inert atmosphere; Stage #2: With bromine In toluene at -78℃; for 0.0333333h; Schlenk technique; Inert atmosphere; Stage #3: With water In toluene at 20℃; for 1h; Schlenk technique; Inert atmosphere; regioselective reaction; | 95% |
- 14045-28-4
N-propionylpiperidine
- 1271-66-5
dimethyltitanocene
A
- 3479-86-5
1,1-dibromo-butan-2-one
B
- 816-40-0
1-Bromo-2-butanone
| Conditions | Yield |
|---|---|
| Stage #1: N-propionylpiperidine; dimethyltitanocene In toluene at 65℃; Schlenk technique; Inert atmosphere; Stage #2: With bromine In toluene at -78℃; for 0.0333333h; Schlenk technique; Inert atmosphere; Stage #3: With water In toluene at 20℃; for 1h; Schlenk technique; Inert atmosphere; regioselective reaction; | A n/a B 94% |
- 4553-05-3
1-pyrrolidin-1-yl-propan-1-one
- 1271-66-5
dimethyltitanocene
A
- 3479-86-5
1,1-dibromo-butan-2-one
B
- 816-40-0
1-Bromo-2-butanone
| Conditions | Yield |
|---|---|
| Stage #1: 1-pyrrolidin-1-yl-propan-1-one; dimethyltitanocene In toluene at 65℃; Schlenk technique; Inert atmosphere; Stage #2: With bromine In toluene at -78℃; for 0.0333333h; Schlenk technique; Inert atmosphere; Stage #3: With water In toluene at 20℃; for 1h; Schlenk technique; Inert atmosphere; regioselective reaction; | A n/a B 93% |
| Conditions | Yield |
|---|---|
| Stage #1: dimethyltitanocene; N,N-dipropylpropionamide In toluene at 65℃; Schlenk technique; Inert atmosphere; Stage #2: With bromine In toluene at -78℃; for 0.0333333h; Schlenk technique; Inert atmosphere; Stage #3: With water In toluene at 20℃; for 1h; Schlenk technique; Inert atmosphere; regioselective reaction; | 91% |
| Conditions | Yield |
|---|---|
| Stage #1: dimethyltitanocene; N,N-diethylpropanamide In toluene at 65℃; Schlenk technique; Inert atmosphere; Stage #2: With bromine In toluene at -78℃; for 0.0333333h; Schlenk technique; Inert atmosphere; Stage #3: With water In toluene at 20℃; for 1h; Schlenk technique; Inert atmosphere; regioselective reaction; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: dimethyltitanocene; N,N-dimethyl-propanamide In toluene at 65℃; Schlenk technique; Inert atmosphere; Stage #2: With bromine In toluene at -78℃; for 0.0333333h; Schlenk technique; Inert atmosphere; Stage #3: With water In toluene at 20℃; for 1h; Solvent; Temperature; Reagent/catalyst; Schlenk technique; Inert atmosphere; regioselective reaction; | 90% |
- 78-93-3
butanone
A
- 2648-69-3
3,3-dibromobutan-2-one
B
- 3479-86-5
1,1-dibromo-butan-2-one
C
- 816-40-0
1-Bromo-2-butanone
D
- 814-75-5
3-bromo-butanone
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; silica gel In methanol for 0.166667h; Reflux; | A n/a B n/a C 14% D 83% |
| Conditions | Yield |
|---|---|
| With Oxone; ammonium bromide In methanol at 20℃; for 8h; regioselective reaction; | A 80% B 9% |
| With 3-bromo-6-chloroimidazo<1,2-b>pyridazine hydrobromide-bromine for 0.5h; Ambient temperature; | A 19% B 58% |
| With potassium chlorate; bromine at 50℃; |
| Conditions | Yield |
|---|---|
| With N-bromo-N-sodiopolystyrenesulphonamide; sulfuric acid In chloroform for 8h; Heating; | 50% |
| With bromine | |
| With potassium chlorate; bromine |
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Specification
The 1-Bromo-2-butanone, with the CAS registry number 816-40-0 and EINECS registry number 212-431-3, has the systematic name and IUPAC name of 1-bromobutan-2-one. It is a kind of colorless to light yellow liquid, and belongs to the product category of Halogen compounds. And the molecular formula of the chemical is C4H7BrO.
The characteristics of 1-Bromo-2-butanone are as followings: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.84; (6)ACD/BCF (pH 7.4): 3.84; (7)ACD/KOC (pH 5.5): 91.15; (8)ACD/KOC (pH 7.4): 91.15; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 28.34 cm3; (15)Molar Volume: 104.8 cm3; (16)Polarizability: 11.23×10-24cm3; (17)Surface Tension: 31.5 dyne/cm; (18)Density: 1.439 g/cm3; (19)Flash Point: 68.3 °C; (20)Enthalpy of Vaporization: 39.26 kJ/mol; (21)Boiling Point: 155.9 °C at 760 mmHg; (22)Vapour Pressure: 2.96 mmHg at 25°C.
Uses of 1-Bromo-2-butanone: It can react with 6-chloro-3H-benzooxazol-2-one to 6-chloro-3-(2-oxo-butyl)-3H-benzooxazol-2-one. This reaction will need reagent sodium ethoxide, and the menstruum ethanol. The reaction time is 3 hours, and the yield is about 35%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Take off immediately all contaminated clothing.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCC(=O)CC
(2)InChI: InChI=1/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3
(3)InChIKey: CCXQVBSQUQCEEO-UHFFFAOYAC
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LCLo | inhalation | 500mg/m3/10M (500mg/m3) | National Defense Research Committee, Office of Scientific Research and Development, Progress Report.Vol. No.9-4-1-9, Pg. 1943, |