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| CAS No.: | 2113-57-7 |
|---|---|
| Name: | 1,1'-Biphenyl, 3-bromo- |
| Article Data: | 89 |
| Cas Database | |
| Molecular Structure: | |
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|
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| Formula: | C12H9Br |
| Molecular Weight: | 233.107 |
| Synonyms: | Biphenyl,3-bromo- (6CI,7CI,8CI);1-Bromo-3-phenylbenzene;3-Biphenyl bromide;3-Bromo-1,1'-biphenyl;3-Xenyl bromide;NSC 407775;PBB 2;[1,1'-Biphenyl]-3-yl bromide;m-Bromobiphenyl; |
| EINECS: | 218-304-9 |
| Density: | 1.363 g/cm3 |
| Melting Point: | 9oC |
| Boiling Point: | 300 °C at 760 mmHg |
| Flash Point: | 135.6 °C |
| Solubility: | insoluble in water |
| Appearance: | Colorless to pale yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26-36 |
| Transport Information: | N/A |
| PSA: | 0.00000 |
| LogP: | 4.11610 |
| Conditions | Yield |
|---|---|
| With palladium diacetate; potassium carbonate; triphenylphosphine In water; toluene at 100℃; for 24h; | 98% |
| With barium dihydroxide; tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane; water for 6h; Suzuki coupling; Heating; | 92% |
| With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; water for 8h; Inert atmosphere; Reflux; | 80% |
| Conditions | Yield |
|---|---|
| With C27H23ClNO3PPd; potassium carbonate In ethanol; water at 50℃; for 7h; Temperature; Suzuki-Miyaura Coupling; Schlenk technique; | 94% |
| With palladium diacetate In ethanol at 20℃; for 0.25h; Suzuki-Miyaura Coupling; chemoselective reaction; | 86% |
| With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; toluene at 90℃; for 3h; | 70% |
| Conditions | Yield |
|---|---|
| Stage #1: benzene With potassium permanganate; acetic acid Microwave irradiation; Stage #2: (3-bromophenyl)boronic acid for 0.5h; Microwave irradiation; | 91% |
| With potassium permanganate; acetic acid Heating; | 90% |
| With manganese triacetate for 0.5h; Heating; | 89% |
| With iron(III) trifluoromethanesulfonate; di-tert-butyl peroxide; 4,7-bis[4-(trifluoromethyl)phenyl]-1,10-phenanthroline at 80℃; for 24h; | 76% |
| With NH-pyrazole; potassium phosphate; iron(III) sulphate heptahydrate; 1,4,7,10-tetraazacyclododecan at 80℃; for 48h; | 55% |
| Conditions | Yield |
|---|---|
| With potassium permanganate; acetic acid Heating; | 90% |
| With manganese triacetate Heating; | 73% |
3-bromophenyl trifluoromethanesulfonate
phenylzinc(II) bromide
3-bromobiphenyl
| Conditions | Yield |
|---|---|
| bis(diphenylphosphino)propanepalladium(II) dichloride In tetrahydrofuran at 60℃; for 11h; Negishi cross-coupling reaction; | 90% |
3-bromobiphenyl
| Conditions | Yield |
|---|---|
| With 1% Pd/C In methanol at 50℃; for 0.5h; Suzuki-Miyaura reaction; Inert atmosphere; | 90% |
| Conditions | Yield |
|---|---|
| at 100℃; for 12h; Sealed tube; | 89% |
| With meta-dinitrobenzene |
| Conditions | Yield |
|---|---|
| Stage #1: bromobenzene; 1-Bromo-3-iodobenzene With magnesium In tetrahydrofuran for 1h; Inert atmosphere; Reflux; Green chemistry; Stage #2: In tetrahydrofuran at 50 - 85℃; for 8h; Green chemistry; | 84.69% |
| Conditions | Yield |
|---|---|
| With diethyl bromomethylmalonate; [4,4′-di-tert-butyl-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-N]phenyl-C}iridium(III) hexafluorophosphate; caesium carbonate at 80℃; for 22h; Irradiation; | 82% |
| With dipotassium peroxodisulfate; silver nitrate In acetonitrile at 120℃; for 24h; Glovebox; Schlenk technique; Sealed tube; Inert atmosphere; | 55% |
| Conditions | Yield |
|---|---|
| With dipotassium peroxodisulfate; silver nitrate In acetonitrile at 120℃; for 10h; Inert atmosphere; Sealed tube; Green chemistry; | 82% |
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Reported in EPA TSCA Inventory.
The 3-Bromobiphenyl, with the CAS registry number 2113-57-7 and EINECS registry number 218-304-9, is also called 1,1'-Biphenyl, 3-bromo-. It is a kind of colorless to pale yellow liquid, and belongs to the following product categories: Biphenyl derivatives; Biphenyl & Diphenyl ether; Aryl; C9 to C12; Halogenated Hydrocarbons. And the molecular formula of this chemical is C12H9Br.
The physical properties of 3-Bromobiphenyl are as following: (1)ACD/LogP: 4.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.65; (4)ACD/LogD (pH 7.4): 4.65; (5)ACD/BCF (pH 5.5): 2026.88; (6)ACD/BCF (pH 7.4): 2026.88; (7)ACD/KOC (pH 5.5): 8102.6; (8)ACD/KOC (pH 7.4): 8102.6; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 58.53 cm3; (15)Molar Volume: 170.9 cm3; (16)Polarizability: 23.2×10-24cm3; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.363 g/cm3; (19)Flash Point: 135.6 °C; (20)Enthalpy of Vaporization: 51.84 kJ/mol; (21)Boiling Point: 300 °C at 760 mmHg; (22)Vapour Pressure: 0.00205 mmHg at 25°C.
Uses of 3-Bromobiphenyl: It can react with formic acid ethyl ester to produce 3,3'-diphenylbenzhydrol. This reaction will need reagent Mg, and the solvent diethyl ether. The reaction time is 18 hours with heating, and the yield is about 41%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cc(c1ccccc1)ccc2
(2)InChI: InChI=1/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
(3)InChIKey: USYQKCQEVBFJRP-UHFFFAOYAD
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 217, 1954. |
