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| CAS No.: | 5731-01-1 |
|---|---|
| Name: | 4-ACETYL-4'-BROMOBIPHENYL |
| Article Data: | 23 |
| Molecular Structure: | |
|
|
|
| Formula: | C14H11BrO |
| Molecular Weight: | 275.145 |
| Synonyms: | Acetophenone,4'-(p-bromophenyl)- (6CI,7CI,8CI);1-(4'-Bromobiphenyl-4-yl)ethanone;4-(4-Bromophenyl)acetophenone;4-Acetyl-4'-bromo-1,1'-biphenyl;4-Acetyl-4'-bromobiphenyl;4'-Bromo-4-acetylbiphenyl;NSC 58059;4'-(4-Bromophenyl)acetophenone; |
| EINECS: | 227-236-9 |
| Density: | 1.359 g/cm3 |
| Melting Point: | 129-133 °C(lit.) |
| Boiling Point: | 372.1 °C at 760 mmHg |
| Flash Point: | 76.7 °C |
| Appearance: | White or pale brown solid |
| Hazard Symbols: |
 Xi;  N
|
| Risk Codes: | 36-51/53 |
| Safety: | 26-36-61 |
| Transport Information: | UN 3077 |
| PSA: | 17.07000 |
| LogP: | 4.31870 |
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| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon In methanol Suzuki-Miyaura cross-coupling; Reflux; Under air; | 91% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 1h; Suzuki Coupling; | 85% |
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In dichloromethane at 15℃; for 10.5h; Cooling with ice; | 84.98% |
| With aluminium trichloride In dichloromethane at 0℃; for 6h; | 69.6% |
| With aluminium trichloride In dichloromethane for 24h; Ambient temperature; | 19% |
| Conditions | Yield |
|---|---|
| according to ref. 9.; | 77% |
| Conditions | Yield |
|---|---|
| With aluminium trichloride In carbon disulfide for 1h; Heating; | 77% |
| With aluminium trichloride In carbon disulfide |
- 589-87-7
1,4-bromoiodobenzene
- 171364-81-1
1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethanone
- 5731-01-1
4-bromo-4'-acetylbiphenyl
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In N,N-dimethyl-formamide at 80℃; for 18h; | 75% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-(4-bromophenyl)bromobenzene With tri-n-butyllithium magnesate complex In tetrahydrofuran; hexane at 0℃; for 1.5h; Stage #2: acetic anhydride In tetrahydrofuran; hexane at -20℃; for 1h; | 63% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In methanol at 25℃; for 5h; Wavelength; Suzuki-Miyaura Coupling; Inert atmosphere; Irradiation; | 52% |
| Conditions | Yield |
|---|---|
| With potassium phosphate; 1,3-bis[(diphenylphosphino)propane]dichloronickel(II); 4-methyl-N-phenyl-N-tosylbenzenesulfonamide In 1,4-dioxane at 110℃; Suzuki-Miyaura Coupling; Inert atmosphere; Schlenk technique; | 10% |
- 74-90-8
hydrogen cyanide
- 74415-08-0
2-(4'-Bromo-biphenyl-4-yl)-2-hydroxy-propionitrile
- 5731-01-1
4-bromo-4'-acetylbiphenyl
| Conditions | Yield |
|---|---|
| In 1,4-dioxane; water at 30℃; Equilibrium constant; |
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Specification
The 4'-(4-Bromophenyl)acetophenone, with the CAS registry number 5731-01-1 and EINECS registry number 227-236-9, has the systematic name of 1-(4'-bromobiphenyl-4-yl)ethanone. It is a kind of white or pale brown solid, and belongs to the product categories: Aromatic Halides (substituted); Biphenyl & Diphenyl ether; Electronic Chemicals; Bromine Compounds; Biphenyls (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials; C13 to C14; Carbonyl Compounds; Ketones. And the molecular formula of the chemical is C14H11BrO.
The characteristics of 4'-(4-Bromophenyl)acetophenone are as followings: (1)ACD/LogP: 4.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.42; (4)ACD/LogD (pH 7.4): 4.42; (5)ACD/BCF (pH 5.5): 1335.87; (6)ACD/BCF (pH 7.4): 1335.87; (7)ACD/KOC (pH 5.5): 6012.02; (8)ACD/KOC (pH 7.4): 6012.02; (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: 1.592; (14)Molar Refractivity: 68.56 cm3; (15)Molar Volume: 202.4 cm3; (16)Polarizability: 27.18×10-24cm3; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.359 g/cm3; (19)Flash Point: 76.7 °C; (20)Enthalpy of Vaporization: 61.92 kJ/mol; (21)Boiling Point: 372.1 °C at 760 mmHg; (22)Vapour Pressure: 9.83E-06 mmHg at 25°C.
Preparation of 4'-(4-Bromophenyl)acetophenone: 4'-(4-Bromophenyl)acetophenonecan be prepared by acetyl chloride and 4-bromo-biphenyl. The reaction will need reagent aluminum chloride, and the menstruum CH2Cl2. The reaction time is 6 hours with temperature of 0°C, and the yield is about 69.6%.
Uses of 4'-(4-Bromophenyl)acetophenone: It can react with hydrogen cyanide; copper(1+) salt. This reaction will need reagent N-methylpyrrolidin-2-one. The reaction time is 4 hours with temperature of 185°C, and the yield is about 60%.
You should be cautious while dealing with 4'-(4-Bromophenyl)acetophenone. It irritates to eyes. It is also toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Avoid release to the environment. Refer to special instructions safety data sheet; Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc2ccc(c1ccc(C(=O)C)cc1)cc2;
(2)InChI: InChI=1/C14H11BrO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,1H3;
(3)InChIKey: UUVKNCRMWPNBNM-UHFFFAOYAY-N;