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| CAS No.: | 7295-44-5 |
|---|---|
| Name: | 4'-BROMOVALEROPHENONE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C11H13BrO |
| Molecular Weight: | 241.128 |
| Synonyms: | Valerophenone,4'-bromo- (7CI,8CI);1-(4-Bromophenyl)-1-pentanone;1-Bromo-4-pentanoylbenzene;4'-Bromopentanophenone;4'-Bromovalerophenone;NSC 76560;p-Bromophenyl butylketone;p-Bromovalerophenone;p-Pentanoylbromobenzene; |
| EINECS: | 230-729-1 |
| Density: | 1.291 g/cm3 |
| Melting Point: | 34-36 °C |
| Boiling Point: | 291.3 °C at 760 mmHg |
| Flash Point: | 59.7 °C |
| Solubility: | Insoluble in water |
| Appearance: | yellow crystalline powder |
| Hazard Symbols: | Xi |
| Safety: | 24/25 |
| PSA: | 17.07000 |
| LogP: | 3.82200 |
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- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 109-72-8, 29786-93-4
n-butyllithium
- 192436-83-2
4-bromo-N-methoxy-N-methylbenzamide
- 7295-44-5
4'-bromovalerophenone
| Conditions | Yield |
|---|---|
| In toluene at 20℃; for 1h; | 99% |
| Conditions | Yield |
|---|---|
| With aluminium trichloride at 0 - 80℃; for 3h; | 85% |
| With aluminium trichloride In chlorobenzene at 0 - 5℃; for 1.5h; | 80% |
| With aluminium trichloride 0 deg C, 1 h then 80 deg C, 2 h; | 78% |
- 693-03-8
n-butyl magnesium bromide
- 18469-37-9
4-bromo-N,N-dimethylbenzamide
- 7295-44-5
4'-bromovalerophenone
| Conditions | Yield |
|---|---|
| Stage #1: 4-bromo-N,N-dimethylbenzamide With 2,6-di-tert-butyl-4-methylpyridine; trifluoromethylsulfonic anhydride In dichloromethane at -78 - 0℃; for 2h; Inert atmosphere; Stage #2: n-butyl magnesium bromide In diethyl ether; dichloromethane at -78℃; for 2h; Inert atmosphere; chemoselective reaction; | 71% |
- 109-72-8, 29786-93-4
n-butyllithium
- 5543-27-1
4-(pyrrolidinocarbonyl)phenyl bromide
- 7295-44-5
4'-bromovalerophenone
| Conditions | Yield |
|---|---|
| In hexane at 20℃; for 0.00555556h; | 70% |
- 693-04-9
butyl magnesium bromide
- 192436-83-2
4-bromo-N-methoxy-N-methylbenzamide
- 7295-44-5
4'-bromovalerophenone
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0℃; for 3h; Grignard reaction; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 0 - 20 °C 2: hexane / 0.01 h / 20 °C View Scheme |
- 7295-44-5
4'-bromovalerophenone
| Conditions | Yield |
|---|---|
| Stage #1: 4'-bromovalerophenone With Dimethylphenylsilane; C28H32BNO2*CHF3O3S In toluene at 20℃; for 13h; Inert atmosphere; Stage #2: With methanol; potassium carbonate In toluene at 20℃; for 2h; Inert atmosphere; enantioselective reaction; | 99% |
- 383-63-1
ethyl trifluoroacetate,
- 7295-44-5
4'-bromovalerophenone
A
- 360-34-9
1,1,1-trifluoro-2-hexanone
B
- 5798-75-4
Ethyl 4-bromobenzoate
| Conditions | Yield |
|---|---|
| Stage #1: ethyl trifluoroacetate, With sodium hydride In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Schlenk technique; Stage #2: 4'-bromovalerophenone In tetrahydrofuran at 0 - 20℃; for 3h; Inert atmosphere; Schlenk technique; Stage #3: With hydrogenchloride In tetrahydrofuran; water at 0℃; for 0.25h; Inert atmosphere; Schlenk technique; | A n/a B 95% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In ethanol; water at 20℃; for 4h; Suzuki-Miyaura coupling; | 94% |
| Conditions | Yield |
|---|---|
| toluene-4-sulfonic acid In benzene for 16h; Heating / reflux; Dean-Stark apparatus; | 92% |
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Specification
The 4'-Bromovalerophenone, with the CAS registry number 7295-44-5 and EINECS registry number 230-729-1, has the systematic name of 1-(4-bromophenyl)pentan-1-one.It is a kind of yellow crystalline powder, and belongs to the following product categories: C11 to C12; Carbonyl Compounds; Ketones. The molecular formula of the chemical is C11H13BrO. While dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of this chemical are as followings: (1)ACD/LogP: 4.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4.02; (5)ACD/BCF (pH 5.5): 673.41; (6)ACD/BCF (pH 7.4): 673.41; (7)ACD/KOC (pH 5.5): 3682; (8)ACD/KOC (pH 7.4): 3682; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 57.86 cm3; (15)Molar Volume: 186.6 cm3; (16)Polarizability: 22.94×10-24cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.291 g/cm3; (19)Flash Point: 59.7 °C; (20)Enthalpy of Vaporization: 53.07 kJ/mol; (21)Boiling Point: 291.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00196 mmHg at 25°C.
Preparation of 4'-Bromovalerophenone: This chemical can be prepared by pentanoyl chloride and bromobenzene. The reaction will need reagent aluminum chloride, and the menstruum chlorobenzene. The reaction time is 1.5 hours with the temperature of 0-5°C, and the yield is about 80%.
Uses of 4'-Bromovalerophenone: It can used to produce 1-bromo-4-pentyl-benzene. This reaction will need reagent hydrazine hydrate and potassium hydroxide, and the menstruum bis-(2-hydroxy-ethyl) ether. The reaction time is 6 hours with temperature of 130-180°C, and the yield is about 71%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(Br)cc1)CCCC
(2)InChI: InChI=1/C11H13BrO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
(3)InChIKey: STYJKBMRWQQJIS-UHFFFAOYAQ