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| CAS No.: | 106-39-8 |
|---|---|
| Name: | 4-Bromochlorobenzene |
| Molecular Structure: | |
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|
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| Formula: | C6H4BrCl |
| Molecular Weight: | 191.455 |
| Synonyms: | 1-Bomo-4-chlorobenzene;1-Chloro-4-bromobenzene;4-Chlorophenyl bromide;4-Chloro-1-bromobenzene;4-Chlorobromobenzene;Benzene, 1-bromo-4-chloro-;p-Bromophenyl chloride;p-Chlorophenyl bromide;p-Bromochlorobenzene;p-Chlorobromobenzene;para-Bromo Chlorobenzene;p-Chlorobromobenzen;4-Bromo Chlorobenzene; |
| EINECS: | 203-392-3 |
| Density: | 1.628 g/cm3; |
| Melting Point: | 64-67 °C(lit.) |
| Boiling Point: | 192.651 °C at 760 mmHg |
| Flash Point: | 78.434 °C |
| Solubility: | Soluble in hot ethanol, ethyl ether, benzene and chloroform, insoluble in water. |
| Appearance: | white to almost white crystalline powder |
| Hazard Symbols: |
 Xi, Xn, T
|
| Risk Codes: | 36/37/38-20/22-39/23/24/25 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 1230 3/PG 2 |
| PSA: | 0.00000 |
| LogP: | 3.10250 |
| Conditions | Yield |
|---|---|
| With dibenzo-18-crown-6; potassium bromide; copper(ll) bromide; 1,10-Phenanthroline; copper(I) bromide In acetonitrile at 20℃; for 0.333333h; Sandmeyer bromination; | 99% |
| With N-Bromosuccinimide; tetrabutylammonium perchlorate In methanol; N,N-dimethyl-formamide at 20℃; for 3h; Sandmeyer Reaction; Electrochemical reaction; | 52% |
| Conditions | Yield |
|---|---|
| With sulfuric acid; tetramethylammonium bromide at 120℃; for 3h; Product distribution; Further Variations:; Reagents; | 98% |
| With sulfuric acid; potassium bromide at 60℃; for 2h; | 95% |
| With Oxone; sodium bromide In water at 20℃; for 3h; regioselective reaction; | 90% |
p-Toluolsulfonylnitrit
A
bromochlorobenzene
B
N,N'-bis(p-toluenesulfonyl)hydroxylamine
| Conditions | Yield |
|---|---|
| With 4-bromo-aniline; copper dichloride In acetonitrile at 25℃; for 1h; | A 93% B 83% |
4-bromo-aniline
A
bromochlorobenzene
B
N,N'-bis(p-toluenesulfonyl)hydroxylamine
| Conditions | Yield |
|---|---|
| With p-toluenesulfonyl nitrite; copper dichloride In acetonitrile for 0.75h; | A 93% B n/a |
| Conditions | Yield |
|---|---|
| With sodium nitrite In acetonitrile at 80℃; for 1h; Sealed tube; | 93% |
| With N-Bromosuccinimide In acetonitrile at 81℃; for 8h; | 65% |
bromochlorobenzene
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide Ambient temperature; | 92% |
4-bromo-2,4,6-trimethyldiphenyliodonium trifluoromethanesulfonate
bromochlorobenzene
| Conditions | Yield |
|---|---|
| With copper(l) chloride In acetonitrile at 80℃; for 2h; | 89% |
(4-chlorophenyl)(mesityl)iodonium trifluoromethanesulfonate
bromochlorobenzene
| Conditions | Yield |
|---|---|
| With copper(I) bromide In acetonitrile at 80℃; for 2h; | 85% |
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide; sodium nitrite In N,N-dimethyl-formamide at 20℃; for 6h; | 83% |
| With tert.-butylnitrite; N-benzyl-N,N,N-triethylammonium chloride; copper dichloride; 10-camphorsulfonic acid In acetonitrile at 20℃; for 24h; Time; Solvent; | 43% |
| Conditions | Yield |
|---|---|
| With methanesulfonic acid; tetrabutyl-ammonium chloride; copper In acetonitrile at 40℃; for 0.25h; | 82% |
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The 4-Bromochlorobenzene, with the CAS registry number 106-39-8, is also known as 4-Chlorophenyl bromide. It belongs to the product categories of Benzene Based Bromo; A-BAlphabetic; Alpha Sort; B; BromoChemical Class; Chloro; Halogenated; Volatiles/ Semivolatiles; Aryl; C6; Halogenated Hydrocarbons. Its EINECS number is 203-392-3. This chemical's molecular formula is C6H4BrCl and molecular weight is 191.45. What's more, its systematic name is 1-Bromo-4-chlorobenzene. Its classification code is Mutation data. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from oxides, heat and fire. It is used as solvent and organic synthesis intermediate.
Physical properties of 4-Bromochlorobenzene are: (1)ACD/LogP: 3.462; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 3.46; (5)ACD/BCF (pH 5.5): 251.62; (6)ACD/BCF (pH 7.4): 251.62; (7)ACD/KOC (pH 5.5): 1819.97; (8)ACD/KOC (pH 7.4): 1819.97; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 38.838 cm3; (14)Molar Volume: 117.569 cm3; (15)Polarizability: 15.397×10-24cm3; (16)Surface Tension: 38.91 dyne/cm; (17)Density: 1.628 g/cm3; (18)Flash Point: 78.434 °C; (19)Enthalpy of Vaporization: 41.13 kJ/mol; (20)Boiling Point: 192.651 °C at 760 mmHg; (21)Vapour Pressure: 0.67 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(4-chloro-phenyl)-3,3-dimethyl-triazene at the temperature of 40 °C. This reaction will need reagents Bu4N(+)Cl(-), MeSO3H, Cu and solvent acetonitrile with the reaction time of 15 min. The yield is about 82%.
Uses of 4-Bromochlorobenzene: it can be used to produce 4-chloro-aniline at the ambient temperature. It will need reagent Mg and solvent diethyl ether. The yield is about 92%.
When you are using this chemical, please be cautious about it as the following:
This chemcial is irritating to eyes, respiratory system and skin. It is harmful by inhalation and if swallowed. This substance is toxic as it has a danger of very serious irreversible effects in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(Br)cc1
(2)Std. InChI: InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H
(3)Std. InChIKey: NHDODQWIKUYWMW-UHFFFAOYSA-N
